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 |
|
|
606858 |
5ki4   |
30111 | cing | 1-original | 2 | AMBER | dihedral angle |
#EPSILON RESTRAINTS
#restraints from makeANG_RST
#dG_CxG.ep
# 1 ADE EPSILN 180.0 200.0
# 2 THY EPSILN 166.0 206.0
# 5 GUA EPSILN 178.0 198.0
# 6 GUA EPSILN 164.0 204.0
# 8 ADE EPSILN 175.0 195.0
#10 CYT EPSILN 185.0 205.0
#11 THY EPSILN 169.0 209.0
#12 ADE EPSILN 163.0 203.0
#13 CYT EPSILN 179.0 199.0
#14 CYT EPSILN 182.0 202.0
#15 GUA EPSILN 169.0 209.0
#16 GUA EPSILN 162.0 212.0
#17 ADE EPSILN 176.0 196.0
#******************************************************
#makeANG_RST v 2.0, jsmith@scripps.edu
#Read 61 torsion definitions from library file /home/cnj/Projects/tordef.lib
#Read 569 atoms from ../dG_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 dG_CxG.ep
#******************************************************
#15 constraints (15 torsion + 0 pseudorotation) converted to RST format.
# 569 atoms read from pdb file ../dG_CxG_min2.pdb.
# 1 ADE EPSILN: (1 DA5 C4')-(1 DA5 C3')-(1 DA5 O3')-(2 DT P) 180.0 200.0
&rst iat = 6, 25, 30, 31,
r1 = 179.0, r2 = 180.0, r3 = 200.0, r4 = 201.0,
rk2 = 50.0, rk3 = 50.0, &end
# 2 THY EPSILN: (2 DT C4')-(2 DT C3')-(2 DT O3')-(3 DC P) 166.0 206.0
&rst iat = 38, 57, 62, 63,
r1 = 165.0, r2 = 166.0, r3 = 206.0, r4 = 207.0,
rk2 = 50.0, rk3 = 50.0, &end
# 5 GUA EPSILN: (5 DG C4')-(5 DG C3')-(5 DG O3')-(6 DG P) 178.0 198.0
&rst iat = 130, 150, 155, 156,
r1 = 177.0, r2 = 178.0, r3 = 198.0, r4 = 199.0,
rk2 = 50.0, rk3 = 50.0, &end
# 6 GUA EPSILN: (6 DG C4')-(6 DG C3')-(6 DG O3')-(7 DT P) 164.0 204.0
&rst iat = 163, 183, 188, 189,
r1 = 163.0, r2 = 164.0, r3 = 204.0, r4 = 205.0,
rk2 = 50.0, rk3 = 50.0, &end
# 8 ADE EPSILN: (8 DA C4')-(8 DA C3')-(8 DA O3')-(9 DG3 P) 175.0 195.0
&rst iat = 228, 247, 252, 253,
r1 = 174.0, r2 = 175.0, r3 = 195.0, r4 = 196.0,
rk2 = 50.0, rk3 = 50.0, &end
# 10 CYT EPSILN: (10 DC5 C4')-(10 DC5 C3')-(10 DC5 O3')-(11 DT P) 185.0 205.0
&rst iat = 292, 309, 314, 315,
r1 = 184.0, r2 = 185.0, r3 = 205.0, r4 = 206.0,
rk2 = 50.0, rk3 = 50.0, &end
# 11 THY EPSILN: (11 DT C4')-(11 DT C3')-(11 DT O3')-(12 DA P) 169.0 209.0
&rst iat = 322, 341, 346, 347,
r1 = 168.0, r2 = 169.0, r3 = 209.0, r4 = 210.0,
rk2 = 50.0, rk3 = 50.0, &end
# 12 ADE EPSILN: (12 DA C4')-(12 DA C3')-(12 DA O3')-(13 DC P) 163.0 203.0
&rst iat = 354, 373, 378, 379,
r1 = 162.0, r2 = 163.0, r3 = 203.0, r4 = 204.0,
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 = 386, 403, 408, 409,
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) 182.0 202.0
&rst iat = 416, 433, 438, 439,
r1 = 181.0, r2 = 182.0, r3 = 202.0, r4 = 203.0,
rk2 = 50.0, rk3 = 50.0, &end
# 15 GUA EPSILN: (15 DG C4')-(15 DG C3')-(15 DG O3')-(16 DG P) 169.0 209.0
&rst iat = 446, 466, 471, 472,
r1 = 168.0, r2 = 169.0, r3 = 209.0, r4 = 210.0,
rk2 = 50.0, rk3 = 50.0, &end
# 16 GUA EPSILN: (16 DG C4')-(16 DG C3')-(16 DG O3')-(17 DA P) 162.0 212.0
&rst iat = 479, 499, 504, 505,
r1 = 161.0, r2 = 162.0, r3 = 212.0, r4 = 213.0,
rk2 = 50.0, rk3 = 50.0, &end
# 17 ADE EPSILN: (17 DA C4')-(17 DA C3')-(17 DA O3')-(18 DT3 P) 176.0 196.0
&rst iat = 512, 531, 536, 537,
r1 = 175.0, r2 = 176.0, r3 = 196.0, r4 = 197.0,
rk2 = 50.0, rk3 = 50.0, &end
# 17 ADE EPSILN: (17 DA C4')-(17 DA C3')-(17 DA O3')-(18 DT3 P) 176.0 196.0
&rst iat = 512, 531, 536, 537,
r1 = 175.0, r2 = 176.0, r3 = 196.0, r4 = 197.0,
rk2 = 50.0, rk3 = 50.0, &end
# 17 ADE EPSILN: (17 DA C4')-(17 DA C3')-(17 DA O3')-(18 DT3 P) 176.0 196.0
&rst iat = 512, 531, 536, 537,
r1 = 175.0, r2 = 176.0, r3 = 196.0, r4 = 197.0,
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, /
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