NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
606850 | 5kgv | 30105 | cing | 1-original | 3 | AMBER | dihedral angle |
#EPSILON RESTRAINTS #restraints from makeANG_RST #rG9_epsilon.tor_in: # 1 ADE EPSILN 179.0 209.0 # 3 GUA EPSILN 188.9 198.9 # 4 GUA EPSILN 182.4 202.4 # 5 ADE EPSILN 184.5 204.5 # 6 GUA EPSILN 152.4 192.4 # 7 CYT EPSILN 178.0 218.0 # 8 THY EPSILN 177.3 217.3 #10 GUA EPSILN 181.8 201.8 #11 ADE EPSILN 182.9 192.9 #12 GUA EPSILN 183.9 193.9 #13 CYT EPSILN 187.0 197.0 #14 THY EPSILN 175.1 195.1 #17 ADE EPSILN 184.8 194.8 #13 constraints (13 torsion + 0 pseudorotation) converted to RST format. #****************************************************** #makeANG_RST v 2.0, jsmith@scripps.edu #Read 61 torsion definitions from library file /home/cnj/Projects/tordef.lib ## 8620 atoms read from pdb file rG9_initial_min2.pdb. #Read 8620 atoms from rG9_initial_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 rG9_epsilon.tor_in #****************************************************** # 1 ADE EPSILN: (1 DA5 C4')-(1 DA5 C3')-(1 DA5 O3')-(2 DT P) 179.0 209.0 &rst iat = 6, 25, 30, 31, r1 = 178.0, r2 = 179.0, r3 = 209.0, r4 = 210.0, rk2 = 50.0, rk3 = 50.0, &end # 3 GUA EPSILN: (3 DG C4')-(3 DG C3')-(3 DG O3')-(4 DG P) 188.9 198.9 &rst iat = 70, 90, 95, 96, r1 = 187.9, r2 = 188.9, r3 = 198.9, r4 = 199.9, rk2 = 50.0, rk3 = 50.0, &end # 4 GUA EPSILN: (4 DG C4')-(4 DG C3')-(4 DG O3')-(5 DA P) 182.4 202.4 &rst iat = 103, 123, 128, 129, r1 = 181.4, r2 = 182.4, r3 = 202.4, r4 = 203.4, rk2 = 50.0, rk3 = 50.0, &end # 5 ADE EPSILN: (5 DA C4')-(5 DA C3')-(5 DA O3')-(6 RG P) 184.5 204.5 &rst iat = 136, 155, 160, 161, r1 = 183.5, r2 = 184.5, r3 = 204.5, r4 = 205.5, rk2 = 50.0, rk3 = 50.0, &end # 6 GUA EPSILN: (6 RG C4')-(6 RG C3')-(6 RG O3')-(7 DC P) 152.4 192.4 &rst iat = 168, 188, 194, 195, r1 = 151.4, r2 = 152.4, r3 = 192.4, r4 = 193.4, rk2 = 50.0, rk3 = 50.0, &end # 7 CYT EPSILN: (7 DC C4')-(7 DC C3')-(7 DC O3')-(8 DT P) 178.0 218.0 &rst iat = 202, 219, 224, 225, r1 = 177.0, r2 = 178.0, r3 = 218.0, r4 = 219.0, rk2 = 50.0, rk3 = 50.0, &end # 8 THY EPSILN: (8 DT C4')-(8 DT C3')-(8 DT O3')-(9 DC3 P) 177.3 217.3 &rst iat = 232, 251, 256, 257, r1 = 176.3, r2 = 177.3, r3 = 217.3, r4 = 218.3, rk2 = 50.0, rk3 = 50.0, &end # 10 GUA EPSILN: (10 DG5 C4')-(10 DG5 C3')-(10 DG5 O3')-(11 DA P) 181.8 201.8 &rst iat = 293, 313, 318, 319, r1 = 180.8, r2 = 181.8, r3 = 201.8, r4 = 202.8, rk2 = 50.0, rk3 = 50.0, &end # 11 ADE EPSILN: (11 DA C4')-(11 DA C3')-(11 DA O3')-(12 DG P) 182.9 192.9 &rst iat = 326, 345, 350, 351, r1 = 181.9, r2 = 182.9, r3 = 192.9, r4 = 193.9, rk2 = 50.0, rk3 = 50.0, &end # 12 GUA EPSILN: (12 DG C4')-(12 DG C3')-(12 DG O3')-(13 DC P) 183.9 193.9 &rst iat = 358, 378, 383, 384, r1 = 182.9, r2 = 183.9, r3 = 193.9, r4 = 194.9, rk2 = 50.0, rk3 = 50.0, &end # 13 CYT EPSILN: (13 DC C4')-(13 DC C3')-(13 DC O3')-(14 DT P) 187.0 197.0 &rst iat = 391, 408, 413, 414, r1 = 186.0, r2 = 187.0, r3 = 197.0, r4 = 198.0, rk2 = 50.0, rk3 = 50.0, &end # 14 THY EPSILN: (14 DT C4')-(14 DT C3')-(14 DT O3')-(15 DC P) 175.1 195.1 &rst iat = 421, 440, 445, 446, r1 = 174.1, r2 = 175.1, r3 = 195.1, r4 = 196.1, rk2 = 50.0, rk3 = 50.0, &end # 17 ADE EPSILN: (17 DA C4')-(17 DA C3')-(17 DA O3')-(18 DT3 P) 184.8 194.8 &rst iat = 513, 532, 537, 538, r1 = 183.8, r2 = 184.8, r3 = 194.8, r4 = 195.8, rk2 = 50.0, rk3 = 50.0, &end # BACKBONE TORSION ANGLE RESTRAINTS # torsion angle constraint number t gamma # EPSILON RESTRAINTS REMOVED, SEE ABOVE &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, / #============================================================================ #TURNED OFF all with rG6 #for rG6 # 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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