## NMR Restraints Grid |

Result table

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

2552 | 1c2q | 4547 | cing | 1-original | 2 | AMBER | dihedral angle |

# Endocyclic torsion angle restraints for the ribose sugars in the # alphaT DNA/RNA nonamer hybrid. Limits: Pn = -45 to 45; phi = 38; # (see van Wijk et al., 1993; also see makeANG_RST script (uses phi = 38.5)) # k = 50; 5 degree parabolic windows. # A1 NU0 C4'-O4'-C1'-C2' &rst iat = 1, 1, 1, 1, iresid = 1, atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ', r1 = -25.3, r2 = -20.55, r3 = -11.05, r4 = -6.3, rk2 = 50.0, rk3 = 50.0, &end # A1 NU1 O4'-C1'-C2'-C3' &rst iat = 1, 1, 1, 1, iresid = 1, atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ', r1 = 8.1, r2 = 10.7, r3 = 15.9, r4 = 18.5, rk2 = 50.0, rk3 = 50.0, &end # A1 NU2 C1'-C2'-C3'-C4' &rst iat = 1, 1, 1, 1, iresid = 1, atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ', r1 = -14.9, r2 = -10.25, r3 = -0.95, r4 = 3.7, rk2 = 50.0, rk3 = 50.0, &end # A1 NU3 C2'-C3'-C4'-O4' &rst iat = 1, 1, 1, 1, iresid = 1, atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ', r1 = -17.4, r2 = -10.8, r3 = 2.4, r4 = 9, rk2 = 50.0, rk3 = 50.0, &end # A1 NU4 C3'-C4'-O4'-C1' &rst iat = 1, 1, 1, 1, iresid = 1, atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ', r1 = 0.3, r2 = 6.35, r3 = 18.45, r4 = 24.5, rk2 = 50.0, rk3 = 50.0, &end # T2 NU0 C4'-O4'-C1'-C2' &rst iat = 2, 2, 2, 2, iresid = 1, atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ', r1 = -32, r2 = -28.75, r3 = -22.25, r4 = -19, rk2 = 50.0, rk3 = 50.0, &end # T2 NU1 O4'-C1'-C2'-C3' &rst iat = 2, 2, 2, 2, iresid = 1, atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ', r1 = 23.8, r2 = 25.9, r3 = 30.1, r4 = 32.2, rk2 = 50.0, rk3 = 50.0, &end # T2 NU2 C1'-C2'-C3'-C4' &rst iat = 2, 2, 2, 2, iresid = 1, atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ', r1 = -29, r2 = -24.4, r3 = -15.2, r4 = -10.6, rk2 = 50.0, rk3 = 50.0, &end # T2 NU3 C2'-C3'-C4'-O4' &rst iat = 2, 2, 2, 2, iresid = 1, atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ', r1 = -6.6, r2 = -1.3, r3 = 9.3, r4 = 14.6, rk2 = 50.0, rk3 = 50.0, &end # T2 NU4 C3'-C4'-O4'-C1' &rst iat = 2, 2, 2, 2, iresid = 1, atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ', r1 = 5.3, r2 = 9.3, r3 = 17.3, r4 = 21.3, rk2 = 50.0, rk3 = 50.0, &end # G3 NU0 C4'-O4'-C1'-C2' &rst iat = 3, 3, 3, 3, iresid = 1, atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ', r1 = -30.2, r2 = -25.9, r3 = -17.3, r4 = -13, rk2 = 50.0, rk3 = 50.0, &end # G3 NU1 O4'-C1'-C2'-C3' &rst iat = 3, 3, 3, 3, iresid = 1, atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ', r1 = 22.8, r2 = 25.7, r3 = 31.5, r4 = 34.4, rk2 = 50.0, rk3 = 50.0, &end # G3 NU2 C1'-C2'-C3'-C4' &rst iat = 3, 3, 3, 3, iresid = 1, atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ', r1 = -33.3, r2 = -28.95, r3 = -20.25, r4 = -15.9, rk2 = 50.0, rk3 = 50.0, &end # G3 NU3 C2'-C3'-C4'-O4' &rst iat = 3, 3, 3, 3, iresid = 1, atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ', r1 = -0.6, r2 = 5.35, r3 = 17.25, r4 = 23.2, rk2 = 50.0, rk3 = 50.0, &end # G3 NU4 C3'-C4'-O4'-C1' &rst iat = 3, 3, 3, 3, iresid = 1, atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ', r1 = -4.1, r2 = 1.15, r3 = 11.65, r4 = 16.9, rk2 = 50.0, rk3 = 50.0, &end # G4 NU0 C4'-O4'-C1'-C2' &rst iat = 4, 4, 4, 4, iresid = 1, atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ', r1 = -31, r2 = -26.75, r3 = -18.25, r4 = -14, rk2 = 50.0, rk3 = 50.0, &end # G4 NU1 O4'-C1'-C2'-C3' &rst iat = 4, 4, 4, 4, iresid = 1, atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ', r1 = 25, r2 = 27.75, r3 = 33.25, r4 = 36, rk2 = 50.0, rk3 = 50.0, &end # G4 NU2 C1'-C2'-C3'-C4' &rst iat = 4, 4, 4, 4, iresid = 1, atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ', r1 = -35.2, r2 = -31.05, r3 = -22.75, r4 = -18.6, rk2 = 50.0, rk3 = 50.0, &end # G4 NU3 C2'-C3'-C4'-O4' &rst iat = 4, 4, 4, 4, iresid = 1, atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ', r1 = 1.5, r2 = 7.3, r3 = 18.9, r4 = 24.7, rk2 = 50.0, rk3 = 50.0, &end # G4 NU4 C3'-C4'-O4'-C1' &rst iat = 4, 4, 4, 4, iresid = 1, atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ', r1 = -4.6, r2 = 0.6, r3 = 11, r4 = 16.2, rk2 = 50.0, rk3 = 50.0, &end # aT5 NU0 C4'-O4'-C1'-C2' &rst iat = 5, 5, 5, 5, iresid = 1, atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ', r1 = 1.3, r2 = 4.95, r3 = 12.25, r4 = 15.9, rk2 = 50.0, rk3 = 50.0, &end # aT5 NU1 O4'-C1'-C2'-C3' &rst iat = 5, 5, 5, 5, iresid = 1, atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ', r1 = -3, r2 = 2.45, r3 = 13.35, r4 = 18.8, rk2 = 50.0, rk3 = 50.0, &end # aT5 NU2 C1'-C2'-C3'-C4' &rst iat = 5, 5, 5, 5, iresid = 1, atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ', r1 = -31.7, r2 = -26.5, r3 = -16.1, r4 = -10.9, rk2 = 50.0, rk3 = 50.0, &end # aT5 NU3 C2'-C3'-C4'-O4' &rst iat = 5, 5, 5, 5, iresid = 1, atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ', r1 = 20, r2 = 23.35, r3 = 30.05, r4 = 33.4, rk2 = 50.0, rk3 = 50.0, &end # aT5 NU4 C3'-C4'-O4'-C1' &rst iat = 5, 5, 5, 5, iresid = 1, atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ', r1 = -30.1, r2 = -25.95, r3 = -17.65, r4 = -13.5, rk2 = 50.0, rk3 = 50.0, &end # G6 NU0 C4'-O4'-C1'-C2' &rst iat = 6, 6, 6, 6, iresid = 1, atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ', r1 = -18.5, r2 = -10.6, r3 = 5.2, r4 = 13.1, rk2 = 50.0, rk3 = 50.0, &end # G6 NU1 O4'-C1'-C2'-C3' &rst iat = 6, 6, 6, 6, iresid = 1, atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ', r1 = -21.6, r2 = -14.9, r3 = -1.5, r4 = 5.2, rk2 = 50.0, rk3 = 50.0, &end # G6 NU2 C1'-C2'-C3'-C4' &rst iat = 6, 6, 6, 6, iresid = 1, atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ', r1 = 10.1, r2 = 13.05, r3 = 18.95, r4 = 21.9, rk2 = 50.0, rk3 = 50.0, &end # G6 NU3 C2'-C3'-C4'-O4' &rst iat = 6, 6, 6, 6, iresid = 1, atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ', r1 = -27.3, r2 = -22.5, r3 = -12.9, r4 = -8.1, rk2 = 50.0, rk3 = 50.0, &end # G6 NU4 C3'-C4'-O4'-C1' &rst iat = 6, 6, 6, 6, iresid = 1, atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ', r1 = -0.8, r2 = 5.9, r3 = 19.3, r4 = 26, rk2 = 50.0, rk3 = 50.0, &end # C7 NU0 C4'-O4'-C1'-C2' &rst iat = 7, 7, 7, 7, iresid = 1, atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ', r1 = -15.5, r2 = -7.2, r3 = 9.4, r4 = 17.7, rk2 = 50.0, rk3 = 50.0, &end # C7 NU1 O4'-C1'-C2'-C3' &rst iat = 7, 7, 7, 7, iresid = 1, atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ', r1 = -30.4, r2 = -23.2, r3 = -8.8, r4 = -1.6, rk2 = 50.0, rk3 = 50.0, &end # C7 NU2 C1'-C2'-C3'-C4' &rst iat = 7, 7, 7, 7, iresid = 1, atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ', r1 = 18, r2 = 21.4, r3 = 28.2, r4 = 31.6, rk2 = 50.0, rk3 = 50.0, &end # C7 NU3 C2'-C3'-C4'-O4' &rst iat = 7, 7, 7, 7, iresid = 1, atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ', r1 = -34.5, r2 = -29.3, r3 = -18.9, r4 = -13.7, rk2 = 50.0, rk3 = 50.0, &end # C7 NU4 C3'-C4'-O4'-C1' &rst iat = 7, 7, 7, 7, iresid = 1, atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ', r1 = 0.4, r2 = 7.3, r3 = 21.1, r4 = 28, rk2 = 50.0, rk3 = 50.0, &end # T8 NU0 C4'-O4'-C1'-C2' &rst iat = 8, 8, 8, 8, iresid = 1, atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ', r1 = -21.7, r2 = -18.65, r3 = -12.55, r4 = -9.5, rk2 = 50.0, rk3 = 50.0, &end # T8 NU1 O4'-C1'-C2'-C3' &rst iat = 8, 8, 8, 8, iresid = 1, atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ', r1 = 5.1, r2 = 6.65, r3 = 9.75, r4 = 11.3, rk2 = 50.0, rk3 = 50.0, &end # T8 NU2 C1'-C2'-C3'-C4' &rst iat = 8, 8, 8, 8, iresid = 1, atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ', r1 = -5.8, r2 = -1.75, r3 = 6.35, r4 = 10.4, rk2 = 50.0, rk3 = 50.0, &end # T8 NU3 C2'-C3'-C4'-O4' &rst iat = 8, 8, 8, 8, iresid = 1, atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ', r1 = -21.9, r2 = -16.9, r3 = -6.9, r4 = -1.9, rk2 = 50.0, rk3 = 50.0, &end # T8 NU4 C3'-C4'-O4'-C1' &rst iat = 8, 8, 8, 8, iresid = 1, atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ', r1 = 8.9, r2 = 12.95, r3 = 21.05, r4 = 25.1, rk2 = 50.0, rk3 = 50.0, &end # C9 NU0 C4'-O4'-C1'-C2' &rst iat = 9, 9, 9, 9, iresid = 1, atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ', r1 = -23.2, r2 = -20.7, r3 = -15.7, r4 = -13.2, rk2 = 50.0, rk3 = 50.0, &end # C9 NU1 O4'-C1'-C2'-C3' &rst iat = 9, 9, 9, 9, iresid = 1, atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ', r1 = 4.2, r2 = 6.5, r3 = 11.1, r4 = 13.4, rk2 = 50.0, rk3 = 50.0, &end # C9 NU2 C1'-C2'-C3'-C4' &rst iat = 9, 9, 9, 9, iresid = 1, atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ', r1 = -5.9, r2 = -1, r3 = 8.8, r4 = 13.7, rk2 = 50.0, rk3 = 50.0, &end # C9 NU3 C2'-C3'-C4'-O4' &rst iat = 9, 9, 9, 9, iresid = 1, atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ', r1 = -26.4, r2 = -20.8, r3 = -9.6, r4 = -4, rk2 = 50.0, rk3 = 50.0, &end # C9 NU4 C3'-C4'-O4'-C1' &rst iat = 9, 9, 9, 9, iresid = 1, atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ', r1 = 12.3, r2 = 16.45, r3 = 24.75, r4 = 28.9, rk2 = 50.0, rk3 = 50.0, &end # Endocyclic torsion angle restraints for the ribose sugars in the # alphaT DNA/RNA nonamer hybrid. Limits: Pn = -45 to 45; phi = 38; # (see van Wijk et al., 1993; also see makeANG_RST script (uses phi = 38.5)) # k = 50; 5 degree parabolic windows. # g10 NU0 C4'-O4'-C1'-C2' &rst iat = 10, 10, 10, 10, iresid = 1, atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ', r1 = -22.3, r2 = -17.3, r3 = 33.9, r4 = 38.9, rk2 = 50.0, rk3 = 50.0, &end # g10 NU1 O4'-C1'-C2'-C3' &rst iat = 10, 10, 10, 10, iresid = 1, atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ', r1 = -42.5, r2 = -37.5, r3 = -5.9, r4 = -0.9, rk2 = 50.0, rk3 = 50.0, &end # g10 NU2 C1'-C2'-C3'-C4' &rst iat = 10, 10, 10, 10, iresid = 1, atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ', r1 = 21.8, r2 = 26.8, r3 = 38, r4 = 43, rk2 = 50.0, rk3 = 50.0, &end # g10 NU3 C2'-C3'-C4'-O4' &rst iat = 10, 10, 10, 10, iresid = 1, atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ', r1 = -42.5, r2 = -37.5, r3 = -5.9, r4 = -0.9, rk2 = 50.0, rk3 = 50.0, &end # g10 NU4 C3'-C4'-O4'-C1' &rst iat = 10, 10, 10, 10, iresid = 1, atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ', r1 = -22.3, r2 = -17.3, r3 = 33.9, r4 = 38.9, rk2 = 50.0, rk3 = 50.0, &end # a11 NU0 C4'-O4'-C1'-C2' &rst iat = 11, 11, 11, 11, iresid = 1, atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ', r1 = -22.3, r2 = -17.3, r3 = 33.9, r4 = 38.9, rk2 = 50.0, rk3 = 50.0, &end # a11 NU1 O4'-C1'-C2'-C3' &rst iat = 11, 11, 11, 11, iresid = 1, atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ', r1 = -42.5, r2 = -37.5, r3 = -5.9, r4 = -0.9, rk2 = 50.0, rk3 = 50.0, &end # a11 NU2 C1'-C2'-C3'-C4' &rst iat = 11, 11, 11, 11, iresid = 1, atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ', r1 = 21.8, r2 = 26.8, r3 = 38, r4 = 43, rk2 = 50.0, rk3 = 50.0, &end # a11 NU3 C2'-C3'-C4'-O4' &rst iat = 11, 11, 11, 11, iresid = 1, atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ', r1 = -42.5, r2 = -37.5, r3 = -5.9, r4 = -0.9, rk2 = 50.0, rk3 = 50.0, &end # a11 NU4 C3'-C4'-O4'-C1' &rst iat = 11, 11, 11, 11, iresid = 1, atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ', r1 = -22.3, r2 = -17.3, r3 = 33.9, r4 = 38.9, rk2 = 50.0, rk3 = 50.0, &end # g12 NU0 C4'-O4'-C1'-C2' &rst iat = 12, 12, 12, 12, iresid = 1, atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ', r1 = -22.3, r2 = -17.3, r3 = 33.9, r4 = 38.9, rk2 = 50.0, rk3 = 50.0, &end # g12 NU1 O4'-C1'-C2'-C3' &rst iat = 12, 12, 12, 12, iresid = 1, atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ', r1 = -42.5, r2 = -37.5, r3 = -5.9, r4 = -0.9, rk2 = 50.0, rk3 = 50.0, &end # g12 NU2 C1'-C2'-C3'-C4' &rst iat = 12, 12, 12, 12, iresid = 1, atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ', r1 = 21.8, r2 = 26.8, r3 = 38, r4 = 43, rk2 = 50.0, rk3 = 50.0, &end # g12 NU3 C2'-C3'-C4'-O4' &rst iat = 12, 12, 12, 12, iresid = 1, atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ', r1 = -42.5, r2 = -37.5, r3 = -5.9, r4 = -0.9, rk2 = 50.0, rk3 = 50.0, &end # g12 NU4 C3'-C4'-O4'-C1' &rst iat = 12, 12, 12, 12, iresid = 1, atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ', r1 = -22.3, r2 = -17.3, r3 = 33.9, r4 = 38.9, rk2 = 50.0, rk3 = 50.0, &end # c13 NU0 C4'-O4'-C1'-C2' &rst iat = 13, 13, 13, 13, iresid = 1, atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ', r1 = -22.3, r2 = -17.3, r3 = 33.9, r4 = 38.9, rk2 = 50.0, rk3 = 50.0, &end # c13 NU1 O4'-C1'-C2'-C3' &rst iat = 13, 13, 13, 13, iresid = 1, atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ', r1 = -42.5, r2 = -37.5, r3 = -5.9, r4 = -0.9, rk2 = 50.0, rk3 = 50.0, &end # c13 NU2 C1'-C2'-C3'-C4' &rst iat = 13, 13, 13, 13, iresid = 1, atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ', r1 = 21.8, r2 = 26.8, r3 = 38, r4 = 43, rk2 = 50.0, rk3 = 50.0, &end # c13 NU3 C2'-C3'-C4'-O4' &rst iat = 13, 13, 13, 13, iresid = 1, atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ', r1 = -42.5, r2 = -37.5, r3 = -5.9, r4 = -0.9, rk2 = 50.0, rk3 = 50.0, &end # c13 NU4 C3'-C4'-O4'-C1' &rst iat = 13, 13, 13, 13, iresid = 1, atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ', r1 = -22.3, r2 = -17.3, r3 = 33.9, r4 = 38.9, rk2 = 50.0, rk3 = 50.0, &end # a14 NU0 C4'-O4'-C1'-C2' &rst iat = 14, 14, 14, 14, iresid = 1, atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ', r1 = -22.3, r2 = -17.3, r3 = 33.9, r4 = 38.9, rk2 = 50.0, rk3 = 50.0, &end # a14 NU1 O4'-C1'-C2'-C3' &rst iat = 14, 14, 14, 14, iresid = 1, atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ', r1 = -42.5, r2 = -37.5, r3 = -5.9, r4 = -0.9, rk2 = 50.0, rk3 = 50.0, &end # a14 NU2 C1'-C2'-C3'-C4' &rst iat = 14, 14, 14, 14, iresid = 1, atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ', r1 = 21.8, r2 = 26.8, r3 = 38, r4 = 43, rk2 = 50.0, rk3 = 50.0, &end # a14 NU3 C2'-C3'-C4'-O4' &rst iat = 14, 14, 14, 14, iresid = 1, atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ', r1 = -42.5, r2 = -37.5, r3 = -5.9, r4 = -0.9, rk2 = 50.0, rk3 = 50.0, &end # a14 NU4 C3'-C4'-O4'-C1' &rst iat = 14, 14, 14, 14, iresid = 1, atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ', r1 = -22.3, r2 = -17.3, r3 = 33.9, r4 = 38.9, rk2 = 50.0, rk3 = 50.0, &end # c15 NU0 C4'-O4'-C1'-C2' &rst iat = 15, 15, 15, 15, iresid = 1, atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ', r1 = -22.3, r2 = -17.3, r3 = 33.9, r4 = 38.9, rk2 = 50.0, rk3 = 50.0, &end # c15 NU1 O4'-C1'-C2'-C3' &rst iat = 15, 15, 15, 15, iresid = 1, atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ', r1 = -42.5, r2 = -37.5, r3 = -5.9, r4 = -0.9, rk2 = 50.0, rk3 = 50.0, &end # c15 NU2 C1'-C2'-C3'-C4' &rst iat = 15, 15, 15, 15, iresid = 1, atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ', r1 = 21.8, r2 = 26.8, r3 = 38, r4 = 43, rk2 = 50.0, rk3 = 50.0, &end # c15 NU3 C2'-C3'-C4'-O4' &rst iat = 15, 15, 15, 15, iresid = 1, atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ', r1 = -42.5, r2 = -37.5, r3 = -5.9, r4 = -0.9, rk2 = 50.0, rk3 = 50.0, &end # c15 NU4 C3'-C4'-O4'-C1' &rst iat = 15, 15, 15, 15, iresid = 1, atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ', r1 = -22.3, r2 = -17.3, r3 = 33.9, r4 = 38.9, rk2 = 50.0, rk3 = 50.0, &end # c16 NU0 C4'-O4'-C1'-C2' &rst iat = 16, 16, 16, 16, iresid = 1, atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ', r1 = -22.3, r2 = -17.3, r3 = 33.9, r4 = 38.9, rk2 = 50.0, rk3 = 50.0, &end # c16 NU1 O4'-C1'-C2'-C3' &rst iat = 16, 16, 16, 16, iresid = 1, atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ', r1 = -42.5, r2 = -37.5, r3 = -5.9, r4 = -0.9, rk2 = 50.0, rk3 = 50.0, &end # c16 NU2 C1'-C2'-C3'-C4' &rst iat = 16, 16, 16, 16, iresid = 1, atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ', r1 = 21.8, r2 = 26.8, r3 = 38, r4 = 43, rk2 = 50.0, rk3 = 50.0, &end # c16 NU3 C2'-C3'-C4'-O4' &rst iat = 16, 16, 16, 16, iresid = 1, atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ', r1 = -42.5, r2 = -37.5, r3 = -5.9, r4 = -0.9, rk2 = 50.0, rk3 = 50.0, &end # c16 NU4 C3'-C4'-O4'-C1' &rst iat = 16, 16, 16, 16, iresid = 1, atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ', r1 = -22.3, r2 = -17.3, r3 = 33.9, r4 = 38.9, rk2 = 50.0, rk3 = 50.0, &end # a17 NU0 C4'-O4'-C1'-C2' &rst iat = 17, 17, 17, 17, iresid = 1, atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ', r1 = -22.3, r2 = -17.3, r3 = 33.9, r4 = 38.9, rk2 = 50.0, rk3 = 50.0, &end # a17 NU1 O4'-C1'-C2'-C3' &rst iat = 17, 17, 17, 17, iresid = 1, atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ', r1 = -42.5, r2 = -37.5, r3 = -5.9, r4 = -0.9, rk2 = 50.0, rk3 = 50.0, &end # a17 NU2 C1'-C2'-C3'-C4' &rst iat = 17, 17, 17, 17, iresid = 1, atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ', r1 = 21.8, r2 = 26.8, r3 = 38, r4 = 43, rk2 = 50.0, rk3 = 50.0, &end # a17 NU3 C2'-C3'-C4'-O4' &rst iat = 17, 17, 17, 17, iresid = 1, atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ', r1 = -42.5, r2 = -37.5, r3 = -5.9, r4 = -0.9, rk2 = 50.0, rk3 = 50.0, &end # a17 NU4 C3'-C4'-O4'-C1' &rst iat = 17, 17, 17, 17, iresid = 1, atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ', r1 = -22.3, r2 = -17.3, r3 = 33.9, r4 = 38.9, rk2 = 50.0, rk3 = 50.0, &end # u18 NU0 C4'-O4'-C1'-C2' &rst iat = 18, 18, 18, 18, iresid = 1, atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ', r1 = -22.3, r2 = -17.3, r3 = 33.9, r4 = 38.9, rk2 = 50.0, rk3 = 50.0, &end # u18 NU1 O4'-C1'-C2'-C3' &rst iat = 18, 18, 18, 18, iresid = 1, atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ', r1 = -42.5, r2 = -37.5, r3 = -5.9, r4 = -0.9, rk2 = 50.0, rk3 = 50.0, &end # u18 NU2 C1'-C2'-C3'-C4' &rst iat = 18, 18, 18, 18, iresid = 1, atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ', r1 = 21.8, r2 = 26.8, r3 = 38, r4 = 43, rk2 = 50.0, rk3 = 50.0, &end # u18 NU3 C2'-C3'-C4'-O4' &rst iat = 18, 18, 18, 18, iresid = 1, atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ', r1 = -42.5, r2 = -37.5, r3 = -5.9, r4 = -0.9, rk2 = 50.0, rk3 = 50.0, &end # u18 NU4 C3'-C4'-O4'-C1' &rst iat = 18, 18, 18, 18, iresid = 1, atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ', r1 = -22.3, r2 = -17.3, r3 = 33.9, r4 = 38.9, rk2 = 50.0, rk3 = 50.0, &end

Please acknowledge these references in publications where the data from this site have been utilized.

Contact the webmaster for help, if required. Friday, April 20, 2018 5:29:59 PM CDT (wattos1)