NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
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521536 |
2lar   |
17535 | cing | 1-original | 2 | AMBER | dihedral angle |
#BPR epsilon calc CTNOESY
# 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 = 50.0005, rk3 = 50.0005, /
#============================================================================
# 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 = 178.0, r2 = 188.0, r3 = 198.0, r4 = 208.0,
rk2 = 200.0001, rk3 = 200.0001, /
# 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 = 50.0002, rk3 = 50.0002, /
# 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 = 50.0003, rk3 = 50.0003, /
# 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 = 50.0004, rk3 = 50.0004, /
# 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 = 50.0005, rk3 = 50.0005, /
#=================================================================================
# 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 = 174.0, r2 = 184.0, r3 = 194.0, r4 = 204.0,
rk2 = 150.0001, rk3 = 150.0001, /
# 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 = 50.0002, rk3 = 50.0002, /
# 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 = 50.0003, rk3 = 50.0003, /
# 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 = 50.0004, rk3 = 50.0004, /
# 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 = 50.0005, rk3 = 50.0005, /
#==============================================================================
# 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 = 168.0, r2 = 178.0, r3 = 188.0, r4 = 198.0,
rk2 = 75.0001, rk3 = 75.0001, /
# 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 = 50.0002, rk3 = 50.0002, /
# 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 = 50.0003, rk3 = 50.0003, /
# 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 = 50.0004, rk3 = 50.0004, /
# 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 = 50.0005, rk3 = 50.0005, /
#===========================================================================
# torsion angle constraint number 2 zeta
&rst iat = 4, 4, 5, 5, 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 = 50.0002, rk3 = 50.0002, /
# torsion angle constraint number 3 alpha
&rst iat = 4, 5, 5, 5, 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 = 50.0003, rk3 = 50.0003, /
# 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 = 50.0004, rk3 = 50.0004, /
# 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 = 50.0005, rk3 = 50.0005, /
#============================================================================
# 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 = 158.0, r2 = 168.0, r3 = 178.0, r4 = 188.0
rk2 = 200.0001, rk3 = 200.0001, /
# torsion angle constraint number 2 zeta
&rst iat = 5, 5, 6, 6, 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 = 50.0002, rk3 = 50.0002, /
# torsion angle constraint number 3 alpha
&rst iat = 5, 6, 6, 6, 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 = 50.0003, rk3 = 50.0003, /
# 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 = 50.0004, rk3 = 50.0004, /
# 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 = 50.0005, rk3 = 50.0005, /
#===========================================================================
# 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 = 180.0, r2 = 190.0, r3 = 200.0, r4 = 210.0,
rk2 = 150.0001, rk3 = 150.0001, /
# 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 = 50.0002, rk3 = 50.0002, /
# 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 = 50.0003, rk3 = 50.0003, /
# 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 = 50.0004, rk3 = 50.0004, /
# 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 = 50.0005, rk3 = 50.0005, /
#===========================================================================
# torsion angle constraint number 1 epsilon
&rst iat = 7, 7, 7, 8, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
r1 = 178.0, r2 = 188.0, r3 = 198, r4 = 208.0,
rk2 = 200.0001, rk3 = 200.0001, /
# 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 = 50.0002, rk3 = 50.0002, /
# 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 = 50.0003, rk3 = 50.0003, /
# 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 = 50.0004, rk3 = 50.0004, /
# 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 = 50.0005, rk3 = 50.0005, /
#=========================================================================
# 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 = 174.0, r2 = 184.0, r3 = 194.0, r4 = 204.0,
rk2 = 200.0001, rk3 = 200.0001, /
# 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 = 50.0002, rk3 = 50.0002, /
# 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 = 50.0003, rk3 = 50.0003, /
# 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 = 50.0004, rk3 = 50.0004, /
# 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 = 50.0005, rk3 = 50.0005, /
#2nd Strand ============================================================
# torsion angle constraint number 1 epsilon
&rst iat = 10, 10, 10, 11, iresid = 1,
atnam(1)='C4'' ',atnam(2)='C3'' ',atnam(3)='O3'' ',atnam(4)='P ',
r1 = 189.1, r2 = 199.1, r3 = 219.1, r4 = 229.1,
rk2 = 50.0001, rk3 = 50.0001, /
# torsion angle constraint number 2 zeta
&rst iat = 10, 10, 11, 11, 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 = 50.0002, rk3 = 50.0002, /
# torsion angle constraint number 3 alpha
&rst iat = 10, 11, 11, 11, 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 = 50.0003, rk3 = 50.0003, /
# torsion angle constraint number 4 beta
&rst iat = 11, 11, 11, 11, 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 = 50.0004, rk3 = 50.0004, /
# torsion angle constraint number 5 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 = 50.0005, rk3 = 50.0005, /
#========================================================================
# 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 = 189.1, r2 = 199.1, r3 = 219.1, r4 = 229.1,
rk2 = 50.0001, rk3 = 50.0001, /
# 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 = 50.0002, rk3 = 50.0002, /
# 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 = 50.0003, rk3 = 50.0003, /
# 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 = 50.0004, rk3 = 50.0004, /
# 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 = 50.0005, rk3 = 50.0005, /
#=============================================================
# 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 = 189.1, r2 = 199.1, r3 = 219.1, r4 = 229.1,
rk2 = 50.0001, rk3 = 50.0001, /
# 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 = 50.0002, rk3 = 50.0002, /
# 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 = 50.0003, rk3 = 50.0003, /
# 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 = 50.0004, rk3 = 50.0004, /
# 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 = 50.0005, rk3 = 50.0005, /
#==================================================================
# 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 = 189.1, r2 = 199.1, r3 = 209.1, r4 = 219.1,
rk2 = 50.0001, rk3 = 50.0001, /
# 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 = 50.0002, rk3 = 50.0002, /
# 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 = 50.0003, rk3 = 50.0003, /
# 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 = 50.0004, rk3 = 50.0004, /
# 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 = 50.0005, rk3 = 50.0005, /
#=========================================================================
# 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 = 193.0, r2 = 203.0, r3 = 213.0, r4 = 223.0,
rk2 = 150.0001, rk3 = 150.0001, /
# 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 = 50.0002, rk3 = 50.0002, /
# 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 = 50.0003, rk3 = 50.0003, /
# 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 = 50.0004, rk3 = 50.0004, /
# 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 = 50.0005, rk3 = 50.0005, /
#========================================================================
# 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 = 189.1, r2 = 199.1, r3 = 219.1, r4 = 229.1,
rk2 = 50.0001, rk3 = 50.0001, /
# 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 = 50.0002, rk3 = 50.0002, /
# 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 = 50.0003, rk3 = 50.0003, /
# 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 = 50.0004, rk3 = 50.0004, /
# 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 = 50.0005, rk3 = 50.0005, /
#=========================================================================
# 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 = 188.0, r2 = 198.0, r3 = 208.0, r4 = 218.0,
rk2 = 75.0001, rk3 = 75.0001, /
# 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 = 50.0002, rk3 = 50.0002, /
# 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 = 50.0003, rk3 = 50.0003, /
# 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 = 50.0004, rk3 = 50.0004, /
# 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 = 50.0005, rk3 = 50.0005, /
#========================================================================
# 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 = 192.0, r2 = 202.0, r3 = 212.0, r4 = 222.0,
rk2 = 150.0001, rk3 = 150.0001, /
# 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 = 50.0002, rk3 = 50.0002, /
# 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 = 50.0003, rk3 = 50.0003, /
# 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 = 50.0004, rk3 = 50.0004, /
# 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 = 50.0005, rk3 = 50.0005, /
#==============================================================================
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