Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type |
|
|
476094 | 1bau RC | cing | 1-original | 2 | AMBER | dihedral angle |
##########################################
# A-type pucker torsion angle restraints #
##########################################
# torsion angle constraint number 1
&rst iat = 1, 1, 1, 1, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 1, 1, 1, 1, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 1, 1, 1, 1, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 1, 1, 1, 1, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 1, 1, 1, 1, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 2, 2, 2, 2, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 2, 2, 2, 2, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 2, 2, 2, 2, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 2, 2, 2, 2, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 2, 2, 2, 2, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 3, 3, 3, 3, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 3, 3, 3, 3, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 3, 3, 3, 3, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 3, 3, 3, 3, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 3, 3, 3, 3, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 4, 4, 4, 4, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 4, 4, 4, 4, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 4, 4, 4, 4, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 4, 4, 4, 4, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 4, 4, 4, 4, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 5, 5, 5, 5, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 5, 5, 5, 5, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 5, 5, 5, 5, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 5, 5, 5, 5, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 5, 5, 5, 5, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 6, 6, 6, 6, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 6, 6, 6, 6, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 6, 6, 6, 6, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 6, 6, 6, 6, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 6, 6, 6, 6, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 8, 8, 8, 8, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 8, 8, 8, 8, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 8, 8, 8, 8, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 8, 8, 8, 8, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 8, 8, 8, 8, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 9, 9, 9, 9, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 9, 9, 9, 9, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 9, 9, 9, 9, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 9, 9, 9, 9, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 9, 9, 9, 9, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 16, 16, 16, 16, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 16, 16, 16, 16, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 16, 16, 16, 16, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 16, 16, 16, 16, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 16, 16, 16, 16, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 17, 17, 17, 17, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 17, 17, 17, 17, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 17, 17, 17, 17, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 17, 17, 17, 17, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 17, 17, 17, 17, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 18, 18, 18, 18, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 18, 18, 18, 18, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 18, 18, 18, 18, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 18, 18, 18, 18, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 18, 18, 18, 18, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 19, 19, 19, 19, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 19, 19, 19, 19, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 19, 19, 19, 19, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 19, 19, 19, 19, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 19, 19, 19, 19, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 20, 20, 20, 20, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 20, 20, 20, 20, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 20, 20, 20, 20, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 20, 20, 20, 20, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 20, 20, 20, 20, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 21, 21, 21, 21, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 21, 21, 21, 21, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 21, 21, 21, 21, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 21, 21, 21, 21, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 21, 21, 21, 21, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 22, 22, 22, 22, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 22, 22, 22, 22, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 22, 22, 22, 22, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 22, 22, 22, 22, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 22, 22, 22, 22, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 23, 23, 23, 23, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 23, 23, 23, 23, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 23, 23, 23, 23, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 23, 23, 23, 23, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 23, 23, 23, 23, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 24, 24, 24, 24, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 24, 24, 24, 24, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 24, 24, 24, 24, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 24, 24, 24, 24, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 24, 24, 24, 24, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 25, 25, 25, 25, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 25, 25, 25, 25, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 25, 25, 25, 25, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 25, 25, 25, 25, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 25, 25, 25, 25, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 26, 26, 26, 26, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 26, 26, 26, 26, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 26, 26, 26, 26, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 26, 26, 26, 26, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 26, 26, 26, 26, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 27, 27, 27, 27, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 27, 27, 27, 27, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 27, 27, 27, 27, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 27, 27, 27, 27, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 27, 27, 27, 27, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 28, 28, 28, 28, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 28, 28, 28, 28, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 28, 28, 28, 28, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 28, 28, 28, 28, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 28, 28, 28, 28, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 29, 29, 29, 29, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 29, 29, 29, 29, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 29, 29, 29, 29, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 29, 29, 29, 29, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 29, 29, 29, 29, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 31, 31, 31, 31, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 31, 31, 31, 31, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 31, 31, 31, 31, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 31, 31, 31, 31, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 31, 31, 31, 31, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 32, 32, 32, 32, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 32, 32, 32, 32, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 32, 32, 32, 32, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 32, 32, 32, 32, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 32, 32, 32, 32, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 39, 39, 39, 39, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 39, 39, 39, 39, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 39, 39, 39, 39, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 39, 39, 39, 39, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 39, 39, 39, 39, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 40, 40, 40, 40, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 40, 40, 40, 40, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 40, 40, 40, 40, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 40, 40, 40, 40, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 40, 40, 40, 40, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 41, 41, 41, 41, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 41, 41, 41, 41, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 41, 41, 41, 41, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 41, 41, 41, 41, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 41, 41, 41, 41, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 42, 42, 42, 42,iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 42, 42, 42, 42,iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 42, 42, 42, 42,iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 42, 42, 42, 42,iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 42, 42, 42, 42,iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 43, 43, 43, 43, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 43, 43, 43, 43, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 43, 43, 43, 43, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 43, 43, 43, 43, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 43, 43, 43, 43, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 44, 44, 44, 44, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 44, 44, 44, 44, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 44, 44, 44, 44, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 44, 44, 44, 44, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 44, 44, 44, 44, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 45, 45, 45, 45, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 45, 45, 45, 45, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 45, 45, 45, 45, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 45, 45, 45, 45, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 45, 45, 45, 45, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 1
&rst iat = 46, 46, 46, 46, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 46, 46, 46, 46, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 46, 46, 46, 46, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 46, 46, 46, 46, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 46, 46, 46, 46, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
########################################
# LOOP DUPLEX A-type PUCKER RESTRAINTS #
########################################
# GUA10
# torsion angle constraint number 1
&rst iat = 10, 10, 10, 10, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 10, 10, 10, 10, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 10, 10, 10, 10, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 10, 10, 10, 10, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 10, 10, 10, 10, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# CYT 11
# torsion angle constraint number 1
&rst iat = 11, 11, 11, 11, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 11, 11, 11, 11, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 11, 11, 11, 11, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 11, 11, 11, 11, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 11, 11, 11, 11, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# GUA 12
# torsion angle constraint number 1
&rst iat = 12, 12, 12, 12, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 12, 12, 12, 12, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 12, 12, 12, 12, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 12, 12, 12, 12, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 12, 12, 12, 12, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# CYT 13
# torsion angle constraint number 1
&rst iat = 13, 13, 13, 13, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 13, 13, 13, 13, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 13, 13, 13, 13, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 13, 13, 13, 13, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 13, 13, 13, 13, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# GUA 14
# torsion angle constraint number 1
&rst iat = 14, 14, 14, 14, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 14, 14, 14, 14, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 14, 14, 14, 14, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 14, 14, 14, 14, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 14, 14, 14, 14, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
#CYT 15
# torsion angle constraint number 1
&rst iat = 15, 15, 15, 15, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 15, 15, 15, 15, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 15, 15, 15, 15, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 15, 15, 15, 15, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 15, 15, 15, 15, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
#GUA 33
# torsion angle constraint number 1
&rst iat = 33, 33, 33, 33, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 33, 33, 33, 33, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 33, 33, 33, 33, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 33, 33, 33, 33, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 33, 33, 33, 33, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# CYT 34
# torsion angle constraint number 1
&rst iat = 34, 34, 34, 34, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 34, 34, 34, 34, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 34, 34, 34, 34, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 34, 34, 34, 34, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 34, 34, 34, 34, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# GUA 35
# torsion angle constraint number 1
&rst iat = 35, 35, 35, 35, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 35, 35, 35, 35, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 35, 35, 35, 35, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 35, 35, 35, 35, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 35, 35, 35, 35, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# CYT 36
# torsion angle constraint number 1
&rst iat = 36, 36, 36, 36, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 36, 36, 36, 36, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 36, 36, 36, 36, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 36, 36, 36, 36, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 36, 36, 36, 36, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# GUA 37
# torsion angle constraint number 1
&rst iat = 37, 37, 37, 37, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 37, 37, 37, 37, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 37, 37, 37, 37, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 37, 37, 37, 37, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 37, 37, 37, 37, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end
# CYT 38
# torsion angle constraint number 1
&rst iat = 38, 38, 38, 38, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='C2'' ',atnam(4)='C1'' ',
r1 = 24.0, r2 = 34.0, r3 = 40.0, r4 = 50.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 2
&rst iat = 38, 38, 38, 38, iresid = 1,
atnam(1)='O4'' ',atnam(2)='C4'' ',atnam(3)='C3'' ',atnam(4)='C2'' ',
r1 = -49.0, r2 = -39.0, r3 = -33.0, r4 = -23.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 3
&rst iat = 38, 38, 38, 38, iresid = 1,
atnam(1)='C1'' ',atnam(2)='O4'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 8.0, r2 = 18.0, r3 = 24.0, r4 = 34.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 4
&rst iat = 38, 38, 38, 38, iresid = 1,
atnam(1)='C2'' ',atnam(2)='C1'' ',atnam(3)='O4'' ',atnam(4)='C4'' ',
r1 = -3.0, r2 = 0.0, r3 = 6.0, r4 = 16.0,
rk2 =30.001, rk3 =30.001, &end
# torsion angle constraint number 5
&rst iat = 38, 38, 38, 38, iresid = 1,
atnam(1)='C3'' ',atnam(2)='C2'' ',atnam(3)='C1'' ',atnam(4)='O4'' ',
r1 = -39.0, r2 = -29.0, r3 = -23.0, r4 = -13.0,
rk2 =30.001, rk3 =30.001, &end