NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type |
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11888 |
1s74   |
cing | 1-original | 3 | AMBER | dihedral angle |
# 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 =10.00, rk3 =10.00, &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 =10.00, rk3 =10.00, &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 =10.00, rk3 =10.00, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&rst iat = 15, 6, 6, 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 = 15, 15, 6, 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 = 15, 15, 6, 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 = 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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
&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, &end
# endocyclic torsion angle restraints generated by my torsionrestraints program
# for non-terminal beta's except C6, P=130 to 180, fs = 100% (Altona equations)
# NU0 C4'-O4'-C1'-C2' -24.6 +/- 11.5
&rst iat = 2, 2, 2, 2, iresid = 1,
atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
r1 = -46.1, r2 = -36.1, r3 = -13.1, r4 = -3.1,
rk2 = 50.0, rk3 = 50.0, &end
# NU1 O4'-C1'-C2'-C3' 35.3 +/- 3.0
&rst iat = 2, 2, 2, 2, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
r1 = 22.3, r2 = 32.3, r3 = 38.3, r4 = 48.3,
rk2 = 50.0, rk3 = 50.0, &end
# NU2 C1'-C2'-C3'-C4' -32.6 +/- 6.6
&rst iat = 2, 2, 2, 2, iresid = 1,
atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
r1 = -49.2, r2 = -39.2, r3 = -26.0, r4 = -16.0,
rk2 = 50.0, rk3 = 50.0, &end
# NU3 C2'-C3'-C4'-O4' 17.5 +/- 13.7
&rst iat = 2, 2, 2, 2, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
r1 = -6.2, r2 = 3.8, r3 = 31.2, r4 = 41.2,
rk2 = 50.0, rk3 = 50.0, &end
# NU4 C3'-C4'-O4'-C1' 4.4 +/- 15.6
&rst iat = 2, 2, 2, 2, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
r1 = -21.2, r2 = -11.2, r3 = 20.0, r4 = 30.0,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -46.1, r2 = -36.1, r3 = -13.1, r4 = -3.1,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = 22.3, r2 = 32.3, r3 = 38.3, r4 = 48.3,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -49.2, r2 = -39.2, r3 = -26.0, r4 = -16.0,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -6.2, r2 = 3.8, r3 = 31.2, r4 = 41.2,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -21.2, r2 = -11.2, r3 = 20.0, r4 = 30.0,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -46.1, r2 = -36.1, r3 = -13.1, r4 = -3.1,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = 22.3, r2 = 32.3, r3 = 38.3, r4 = 48.3,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -49.2, r2 = -39.2, r3 = -26.0, r4 = -16.0,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -6.2, r2 = 3.8, r3 = 31.2, r4 = 41.2,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -21.2, r2 = -11.2, r3 = 20.0, r4 = 30.0,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -46.1, r2 = -36.1, r3 = -13.1, r4 = -3.1,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = 22.3, r2 = 32.3, r3 = 38.3, r4 = 48.3,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -49.2, r2 = -39.2, r3 = -26.0, r4 = -16.0,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -6.2, r2 = 3.8, r3 = 31.2, r4 = 41.2,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -21.2, r2 = -11.2, r3 = 20.0, r4 = 30.0,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -46.1, r2 = -36.1, r3 = -13.1, r4 = -3.1,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = 22.3, r2 = 32.3, r3 = 38.3, r4 = 48.3,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -49.2, r2 = -39.2, r3 = -26.0, r4 = -16.0,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -6.2, r2 = 3.8, r3 = 31.2, r4 = 41.2,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -21.2, r2 = -11.2, r3 = 20.0, r4 = 30.0,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -46.1, r2 = -36.1, r3 = -13.1, r4 = -3.1,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = 22.3, r2 = 32.3, r3 = 38.3, r4 = 48.3,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -49.2, r2 = -39.2, r3 = -26.0, r4 = -16.0,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -6.2, r2 = 3.8, r3 = 31.2, r4 = 41.2,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -21.2, r2 = -11.2, r3 = 20.0, r4 = 30.0,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -46.1, r2 = -36.1, r3 = -13.1, r4 = -3.1,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = 22.3, r2 = 32.3, r3 = 38.3, r4 = 48.3,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -49.2, r2 = -39.2, r3 = -26.0, r4 = -16.0,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -6.2, r2 = 3.8, r3 = 31.2, r4 = 41.2,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -21.2, r2 = -11.2, r3 = 20.0, r4 = 30.0,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -46.1, r2 = -36.1, r3 = -13.1, r4 = -3.1,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = 22.3, r2 = 32.3, r3 = 38.3, r4 = 48.3,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -49.2, r2 = -39.2, r3 = -26.0, r4 = -16.0,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -6.2, r2 = 3.8, r3 = 31.2, r4 = 41.2,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -21.2, r2 = -11.2, r3 = 20.0, r4 = 30.0,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -46.1, r2 = -36.1, r3 = -13.1, r4 = -3.1,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = 22.3, r2 = 32.3, r3 = 38.3, r4 = 48.3,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -49.2, r2 = -39.2, r3 = -26.0, r4 = -16.0,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -6.2, r2 = 3.8, r3 = 31.2, r4 = 41.2,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -21.2, r2 = -11.2, r3 = 20.0, r4 = 30.0,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -46.1, r2 = -36.1, r3 = -13.1, r4 = -3.1,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = 22.3, r2 = 32.3, r3 = 38.3, r4 = 48.3,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -49.2, r2 = -39.2, r3 = -26.0, r4 = -16.0,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -6.2, r2 = 3.8, r3 = 31.2, r4 = 41.2,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -21.2, r2 = -11.2, r3 = 20.0, r4 = 30.0,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -46.1, r2 = -36.1, r3 = -13.1, r4 = -3.1,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = 22.3, r2 = 32.3, r3 = 38.3, r4 = 48.3,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -49.2, r2 = -39.2, r3 = -26.0, r4 = -16.0,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -6.2, r2 = 3.8, r3 = 31.2, r4 = 41.2,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -21.2, r2 = -11.2, r3 = 20.0, r4 = 30.0,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -46.1, r2 = -36.1, r3 = -13.1, r4 = -3.1,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = 22.3, r2 = 32.3, r3 = 38.3, r4 = 48.3,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -49.2, r2 = -39.2, r3 = -26.0, r4 = -16.0,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -6.2, r2 = 3.8, r3 = 31.2, r4 = 41.2,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -21.2, r2 = -11.2, r3 = 20.0, r4 = 30.0,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -46.1, r2 = -36.1, r3 = -13.1, r4 = -3.1,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = 22.3, r2 = 32.3, r3 = 38.3, r4 = 48.3,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -49.2, r2 = -39.2, r3 = -26.0, r4 = -16.0,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -6.2, r2 = 3.8, r3 = 31.2, r4 = 41.2,
rk2 = 50.0, rk3 = 50.0, &end
# 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 = -21.2, r2 = -11.2, r3 = 20.0, r4 = 30.0,
rk2 = 50.0, rk3 = 50.0, &end
# NU0 C4'-O4'-C1'-C2'
&rst iat = 19, 19, 19, 19, iresid = 1,
atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
r1 = -46.1, r2 = -36.1, r3 = -13.1, r4 = -3.1,
rk2 = 50.0, rk3 = 50.0, &end
# NU1 O4'-C1'-C2'-C3'
&rst iat = 19, 19, 19, 19, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
r1 = 22.3, r2 = 32.3, r3 = 38.3, r4 = 48.3,
rk2 = 50.0, rk3 = 50.0, &end
# NU2 C1'-C2'-C3'-C4'
&rst iat = 19, 19, 19, 19, iresid = 1,
atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
r1 = -49.2, r2 = -39.2, r3 = -26.0, r4 = -16.0,
rk2 = 50.0, rk3 = 50.0, &end
# NU3 C2'-C3'-C4'-O4'
&rst iat = 19, 19, 19, 19, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
r1 = -6.2, r2 = 3.8, r3 = 31.2, r4 = 41.2,
rk2 = 50.0, rk3 = 50.0, &end
# NU4 C3'-C4'-O4'-C1'
&rst iat = 19, 19, 19, 19, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
r1 = -21.2, r2 = -11.2, r3 = 20.0, r4 = 30.0,
rk2 = 50.0, rk3 = 50.0, &end
# nu's for alphaA....phi =30; P = 155 to 205; fs = 1.00
# NU0 C4'-O4'-C1'-C2' -9.3 +/- 12.4
&rst iat = 5, 5, 5, 5, iresid = 1,
atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
r1 = -31.7, r2 = -21.7, r3 = 3.1, r4 = 13.1,
rk2 = 50.0, rk3 = 50.0, &end
# NU1 O4'-C1'-C2'-C3' 24.3 +/- 7.7
&rst iat = 5, 5, 5, 5, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
r1 = 6.6, r2 = 16.6, r3 = 32.0, r4 = 42.0,
rk2 = 50.0, rk3 = 50.0, &end
# NU2 C1'-C2'-C3'-C4' -30.0 +/- 3.0
&rst iat = 5, 5, 5, 5, iresid = 1,
atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
r1 = -43.0, r2 = -33.0, r3 = -27.0, r4 = -17.0,
rk2 = 50.0, rk3 = 50.0, &end
# NU3 C2'-C3'-C4'-O4' 24.3 +/- 7.7
&rst iat = 5, 5, 5, 5, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
r1 = 6.6, r2 = 16.6, r3 = 32.0, r4 = 42.0,
rk2 = 50.0, rk3 = 50.0, &end
# NU4 C3'-C4'-O4'-C1' -9.3 +/- 12.4
&rst iat = 5, 5, 5, 5, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
r1 = -31.7, r2 = -21.7, r3 = 3.1, r4 = 13.1,
rk2 = 50.0, rk3 = 50.0, &end
# nu's for C6....phi =37; P = 135 +/- 15; fs = 0.57 +/- 0.06
# NU0 C4'-O4'-C1'-C2' -18.8 +/- 6.4
&rst iat = 6, 6, 6, 6, iresid = 1,
atnam(1)='C4'' ',atnam(2)='O4'' ',atnam(3)='C1'' ',atnam(4)='C2'' ',
r1 = -35.2, r2 = -25.2, r3 = -12.4, r4 = -2.4,
rk2 = 50.0, rk3 = 50.0, &end
# NU1 O4'-C1'-C2'-C3' 11.5 +/- 5.0
&rst iat = 6, 6, 6, 6, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C1'' ',atnam(3)='C2'' ',atnam(4)='C3'' ',
r1 = -3.5, r2 = 6.5, r3 = 16.5, r4 = 26.5,
rk2 = 50.0, rk3 = 50.0, &end
# NU2 C1'-C2'-C3'-C4' 0.2 +/- 10.5
&rst iat = 6, 6, 6, 6, iresid = 1,
atnam(1)='C1'' ',atnam(2)='C2'' ',atnam(3)='C3'' ',atnam(4)='C4'' ',
r1 = -20.3, r2 = -10.3, r3 = 10.7, r4 = 20.7,
rk2 = 50.0, rk3 = 50.0, &end
# NU3 C2'-C3'-C4'-O4' -11.8 +/- 12.0
&rst iat = 6, 6, 6, 6, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C3'' ',atnam(3)='C4'' ',atnam(4)='O4'' ',
r1 = -33.8, r2 = -23.8, r3 = 0.2, r4 = 10.2,
rk2 = 50.0, rk3 = 50.0, &end
# NU4 C3'-C4'-O4'-C1' 18.9 +/- 8.9
&rst iat = 6, 6, 6, 6, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C4'' ',atnam(3)='O4'' ',atnam(4)='C1'' ',
r1 = 0.0, r2 = 10.0, r3 = 27.8, r4 = 37.8,
rk2 = 50.0, rk3 = 50.0, &end
## the following are B-backbone torsion angle restraints
## broad right-handed (Mujeeb et al 1993!!!)
## except for z C4; a,z aA5; a C6
# 1st strand (with alphaA at position 5)
# torsion angle constraint number t gamma
&rst iat = 1, 1, 1, 1, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 10.0005, rk3 = 10.0005, &end
# torsion angle constraint number 1 epsilon
&rst iat = 1, 1, 1, 2, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number 2 zeta
&rst iat = 1, 1, 2, 2, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number 3 alpha
&rst iat = 1, 2, 2, 2, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number 4 beta
&rst iat = 2, 2, 2, 2, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number 5 gamma
&rst iat = 2, 2, 2, 2, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 10.0005, rk3 = 10.0005, &end
# torsion angle constraint number 1 epsilon
&rst iat = 2, 2, 2, 3, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number 2 zeta
&rst iat = 2, 2, 3, 3, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number 3 alpha
&rst iat = 2, 3, 3, 3, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number 4 beta
&rst iat = 3, 3, 3, 3, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number 5 gamma
&rst iat = 3, 3, 3, 3, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 10.0005, rk3 = 10.0005, &end
# torsion angle constraint number 1 epsilon
&rst iat = 3, 3, 3, 4, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number 2 zeta
&rst iat = 3, 3, 4, 4, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number 3 alpha
&rst iat = 3, 4, 4, 4, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number 4 beta
&rst iat = 4, 4, 4, 4, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number 5 gamma
&rst iat = 4, 4, 4, 4, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 10.0005, rk3 = 10.0005, &end
# torsion angle constraint number 1 epsilon
&rst iat = 4, 4, 4, 5, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number 4 beta
&rst iat = 5, 5, 5, 5, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number 5 gamma
&rst iat = 5, 5, 5, 5, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 10.0005, rk3 = 10.0005, &end
# torsion angle constraint number 1 epsilon
&rst iat = 5, 5, 5, 6, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number 4 beta
&rst iat = 6, 6, 6, 6, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number 5 gamma
&rst iat = 6, 6, 6, 6, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 10.0005, rk3 = 10.0005, &end
# torsion angle constraint number 1 epsilon
&rst iat = 6, 6, 6, 7, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number 2 zeta
&rst iat = 6, 6, 7, 7, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number 3 alpha
&rst iat = 6, 7, 7, 7, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number 4 beta
&rst iat = 7, 7, 7, 7, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number 5 gamma
&rst iat = 7, 7, 7, 7, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 10.0005, rk3 = 10.0005, &end
# torsion angle constraint number 1 epsilon
&rst iat = 7, 7, 7, 7, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number 2 zeta
&rst iat = 7, 7, 8, 8, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number 3 alpha
&rst iat = 7, 8, 8, 8, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number 4 beta
&rst iat = 8, 8, 8, 8, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number 5 gamma
&rst iat = 8, 8, 8, 8, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 10.0005, rk3 = 10.0005, &end
# torsion angle constraint number 1 epsilon
&rst iat = 8, 8, 8, 9, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number 2 zeta
&rst iat = 8, 8, 9, 9, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number 3 alpha
&rst iat = 8, 9, 9, 9, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number 4 beta
&rst iat = 9, 9, 9, 9, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number 5 gamma
&rst iat = 9, 9, 9, 9, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 10.0005, rk3 = 10.0005, &end
# torsion angle constraint number 1 epsilon
&rst iat = 9, 9, 9, 10, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number 2 zeta
&rst iat = 9, 9, 10, 10, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number 3 alpha
&rst iat = 9, 10, 10, 10, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number 4 beta
&rst iat = 10, 10, 10, 10, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number 5 gamma
&rst iat = 10, 10, 10, 10, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 10.0005, rk3 = 10.0005, &end
# 2nd strand
# torsion angle constraint number t gamma
&rst iat = 11, 11, 11, 11, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 10.0005, rk3 = 10.0005, &end
# torsion angle constraint number 1 epsilon
&rst iat = 11, 11, 11, 12, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number 2 zeta
&rst iat = 11, 11, 12, 12, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number 3 alpha
&rst iat = 11, 12, 12, 12, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number 4 beta
&rst iat = 12, 12, 12, 12, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number 5 gamma
&rst iat = 12, 12, 12, 12, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 10.0005, rk3 = 10.0005, &end
# torsion angle constraint number 1 epsilon
&rst iat = 12, 12, 12, 13, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number 2 zeta
&rst iat = 12, 12, 13, 13, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number 3 alpha
&rst iat = 12, 13, 13, 13, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number 4 beta
&rst iat = 13, 13, 13, 13, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number 5 gamma
&rst iat = 13, 13, 13, 13, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 10.0005, rk3 = 10.0005, &end
# torsion angle constraint number 1 epsilon
&rst iat = 13, 13, 13, 14, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number 2 zeta
&rst iat = 13, 13, 14, 14, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number 3 alpha
&rst iat = 13, 14, 14, 14, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number 4 beta
&rst iat = 14, 14, 14, 14, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number 5 gamma
&rst iat = 14, 14, 14, 14, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 10.0005, rk3 = 10.0005, &end
# torsion angle constraint number 1 epsilon
&rst iat = 14, 14, 14, 15, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number 2 zeta
&rst iat = 14, 14, 15, 15, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number 3 alpha
&rst iat = 14, 15, 15, 15, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number 4 beta
&rst iat = 15, 15, 15, 15, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number 5 gamma
&rst iat = 15, 15, 15, 15, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 10.0005, rk3 = 10.0005, &end
# torsion angle constraint number 1 epsilon
&rst iat = 15, 15, 15, 16, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number 2 zeta
&rst iat = 15, 15, 16, 16, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number 3 alpha
&rst iat = 15, 16, 16, 16, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number 4 beta
&rst iat = 16, 16, 16, 16, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number 5 gamma
&rst iat = 16, 16, 16, 16, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 10.0005, rk3 = 10.0005, &end
# torsion angle constraint number 1 epsilon
&rst iat = 16, 16, 16, 17, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number 2 zeta
&rst iat = 16, 16, 17, 17, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number 3 alpha
&rst iat = 16, 17, 17, 17, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number 4 beta
&rst iat = 17, 17, 17, 17, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number 5 gamma
&rst iat = 17, 17, 17, 17, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 10.0005, rk3 = 10.0005, &end
# torsion angle constraint number 1 epsilon
&rst iat = 17, 17, 17, 18, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number 2 zeta
&rst iat = 17, 17, 18, 18, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number 3 alpha
&rst iat = 17, 18, 18, 18, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number 4 beta
&rst iat = 18, 18, 18, 18, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number 5 gamma
&rst iat = 18, 18, 18, 18, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 10.0005, rk3 = 10.0005, &end
# torsion angle constraint number 1 epsilon
&rst iat = 18, 18, 18, 19, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number 2 zeta
&rst iat = 18, 18, 19, 19, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number 3 alpha
&rst iat = 18, 19, 19, 19, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number 4 beta
&rst iat = 19, 19, 19, 19, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number 5 gamma
&rst iat = 19, 19, 19, 19, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 10.0005, rk3 = 10.0005, &end
# torsion angle constraint number 1 epsilon
&rst iat = 19, 19, 19, 20, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
r1 = 130.1, r2 = 140.1, r3 = 300.1, r4 = 310.1,
rk2 = 10.0001, rk3 = 10.0001, &end
# torsion angle constraint number 2 zeta
&rst iat = 19, 19, 20, 20, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 10.0002, rk3 = 10.0002, &end
# torsion angle constraint number 3 alpha
&rst iat = 19, 20, 20, 20, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 10.0003, rk3 = 10.0003, &end
# torsion angle constraint number 4 beta
&rst iat = 20, 20, 20, 20, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 10.0004, rk3 = 10.0004, &end
# torsion angle constraint number 5 gamma
&rst iat = 20, 20, 20, 20, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 10.0005, rk3 = 10.0005, &end
# rdc restraint file for AMBER
&align
ndip=25, dcut=-1.0, fj=1.0, dfac_al=25*-0.46623,
s11=1.872, s22=5.282, s12=4.105, s13=-3.478, s23=7.336,
id(1)=26, jd(1)=27, dobs(1)= -1.34,
id(2)=39, jd(2)=40, dobs(2)= -2.79,
id(3)=45, jd(3)=46, dobs(3)= 2.51,
id(4)=104, jd(4)=105, dobs(4)= -0.12,
id(5)=134, jd(5)=135, dobs(5)= 3.99,
id(6)=131, jd(6)=132, dobs(6)= 1.32,
id(7)=146, jd(7)=147, dobs(7)= 6.50,
id(8)=163, jd(8)=164, dobs(8)= -0.57,
id(9)=232, jd(9)=233, dobs(9)= 5.00,
id(10)=261, jd(10)=262, dobs(10)= 2.78,
id(11)=275, jd(11)=276, dobs(11)= 2.16,
id(12)=264, jd(12)=265, dobs(12)= 0.51,
id(13)=291, jd(13)=292, dobs(13)= 3.01,
id(14)=288, jd(14)=289, dobs(14)= 5.11,
id(15)=323, jd(15)=324, dobs(15)= -0.42,
id(16)=320, jd(16)=321, dobs(16)= -0.62,
id(17)=386, jd(17)=387, dobs(17)= -1.14,
id(18)=389, jd(18)=390, dobs(18)= 4.50,
id(19)=415, jd(19)=416, dobs(19)= -1.39,
id(20)=421, jd(20)=422, dobs(20)= 4.99,
id(21)=451, jd(21)=452, dobs(21)= 2.50,
id(22)=481, jd(22)=482, dobs(22)= 4.17,
id(23)=513, jd(23)=514, dobs(23)= 1.39,
id(24)=625, jd(24)=626, dobs(24)= 2.27,
id(25)=608, jd(25)=609, dobs(25)= 0.00,
&end
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