NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
606899 |
5kif   |
30116 | cing | 1-original | 2 | AMBER | dihedral angle |
#EPSILON RESTRAINTS
#restraints from makeANG_RST
#rG_CxG.ep
# 1 ADE EPSILN 181.0 201.0
# 2 THY EPSILN 167.0 207.0
# 4 CYT EPSILN 179.0 199.0
# 5 GUA EPSILN 143.0 203.0
# 6 GUA EPSILN 168.0 208.0
# 8 ADE EPSILN 177.0 197.0
#10 CYT EPSILN 165.0 225.0
#11 THY EPSILN 179.0 199.0
#12 ADE EPSILN 174.0 194.0
#13 CYT EPSILN 179.0 199.0
#14 CYT EPSILN 184.0 204.0
#15 GUA EPSILN 180.0 200.0
#16 GUA EPSILN 167.0 207.0
#17 ADE EPSILN 177.0 197.0
#******************************************************
#makeANG_RST v 2.0, jsmith@scripps.edu
#Read 61 torsion definitions from library file /home/cnj/Projects/tordef.lib
#Read 570 atoms from ../rG_CxG_min2.pdb for RST atom numbers:
#Be sure that the atom numbers are the same as in the prmtop file that you will use.
#Reading constraints from rG_CxG.ep
#******************************************************
#16 constraints (16 torsion + 0 pseudorotation) converted to RST format.
# 570 atoms read from pdb file ../rG_CxG_min2.pdb.
# 1 ADE EPSILN: (1 DA5 C4')-(1 DA5 C3')-(1 DA5 O3')-(2 DT P) 181.0 201.0
&rst iat = 6, 25, 30, 31,
r1 = 180.0, r2 = 181.0, r3 = 201.0, r4 = 202.0,
rk2 = 50.0, rk3 = 50.0, &end
# 2 THY EPSILN: (2 DT C4')-(2 DT C3')-(2 DT O3')-(3 DC P) 167.0 207.0
&rst iat = 38, 57, 62, 63,
r1 = 166.0, r2 = 167.0, r3 = 207.0, r4 = 208.0,
rk2 = 50.0, rk3 = 50.0, &end
# 4 CYT EPSILN: (4 DC C4')-(4 DC C3')-(4 DC O3')-(5 RG P) 179.0 199.0
&rst iat = 100, 117, 122, 123,
r1 = 178.0, r2 = 179.0, r3 = 199.0, r4 = 200.0,
rk2 = 50.0, rk3 = 50.0, &end
# 5 GUA EPSILN: (5 RG C4')-(5 RG C3')-(5 RG O3')-(6 DG P) 143.0 203.0
&rst iat = 130, 150, 156, 157,
r1 = 142.0, r2 = 143.0, r3 = 203.0, r4 = 204.0,
rk2 = 50.0, rk3 = 50.0, &end
# 6 GUA EPSILN: (6 DG C4')-(6 DG C3')-(6 DG O3')-(7 DT P) 168.0 208.0
&rst iat = 164, 184, 189, 190,
r1 = 167.0, r2 = 168.0, r3 = 208.0, r4 = 209.0,
rk2 = 50.0, rk3 = 50.0, &end
# 8 ADE EPSILN: (8 DA C4')-(8 DA C3')-(8 DA O3')-(9 DG3 P) 177.0 197.0
&rst iat = 229, 248, 253, 254,
r1 = 176.0, r2 = 177.0, r3 = 197.0, r4 = 198.0,
rk2 = 50.0, rk3 = 50.0, &end
# 10 CYT EPSILN: (10 DC5 C4')-(10 DC5 C3')-(10 DC5 O3')-(11 DT P) 165.0 225.0
&rst iat = 293, 310, 315, 316,
r1 = 164.0, r2 = 165.0, r3 = 225.0, r4 = 226.0,
rk2 = 50.0, rk3 = 50.0, &end
# 11 THY EPSILN: (11 DT C4')-(11 DT C3')-(11 DT O3')-(12 DA P) 179.0 199.0
&rst iat = 323, 342, 347, 348,
r1 = 178.0, r2 = 179.0, r3 = 199.0, r4 = 200.0,
rk2 = 50.0, rk3 = 50.0, &end
# 12 ADE EPSILN: (12 DA C4')-(12 DA C3')-(12 DA O3')-(13 DC P) 174.0 194.0
&rst iat = 355, 374, 379, 380,
r1 = 173.0, r2 = 174.0, r3 = 194.0, r4 = 195.0,
rk2 = 50.0, rk3 = 50.0, &end
# 13 CYT EPSILN: (13 DC C4')-(13 DC C3')-(13 DC O3')-(14 DC P) 179.0 199.0
&rst iat = 387, 404, 409, 410,
r1 = 178.0, r2 = 179.0, r3 = 199.0, r4 = 200.0,
rk2 = 50.0, rk3 = 50.0, &end
# 14 CYT EPSILN: (14 DC C4')-(14 DC C3')-(14 DC O3')-(15 DG P) 184.0 204.0
&rst iat = 417, 434, 439, 440,
r1 = 183.0, r2 = 184.0, r3 = 204.0, r4 = 205.0,
rk2 = 50.0, rk3 = 50.0, &end
# 15 GUA EPSILN: (15 DG C4')-(15 DG C3')-(15 DG O3')-(16 DG P) 180.0 200.0
&rst iat = 447, 467, 472, 473,
r1 = 179.0, r2 = 180.0, r3 = 200.0, r4 = 201.0,
rk2 = 50.0, rk3 = 50.0, &end
# 16 GUA EPSILN: (16 DG C4')-(16 DG C3')-(16 DG O3')-(17 DA P) 167.0 207.0
&rst iat = 480, 500, 505, 506,
r1 = 166.0, r2 = 167.0, r3 = 207.0, r4 = 208.0,
rk2 = 50.0, rk3 = 50.0, &end
# 17 ADE EPSILN: (17 DA C4')-(17 DA C3')-(17 DA O3')-(18 DT3 P) 177.0 197.0
&rst iat = 513, 532, 537, 538,
r1 = 176.0, r2 = 177.0, r3 = 197.0, r4 = 198.0,
rk2 = 50.0, rk3 = 50.0, &end
# BACKBONE TORSION ANGLE RESTRAINTS
# EPSILON RESTRAINTS REMOVED, SEE ABOVE
# 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 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 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 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 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 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 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 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 t 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 = 50.0005, rk3 = 50.0005, /
#====================================================================
# 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 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 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 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 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 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 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 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, /
Contact the webmaster for help, if required. Monday, May 6, 2024 3:49:36 PM GMT (wattos1)