NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
606906 | 5kih | 30117 | cing | 1-original | 2 | AMBER | dihedral angle |
#EPSILON RESTRAINTS #restraints from makeANG_RST #rG_GxC.ep # 1 THY EPSILN 169.0 229.0 # 2 THY EPSILN 172.0 212.0 # 3 ADE EPSILN 180.0 200.0 # 4 GUA EPSILN 190.0 210.0 # 5 GUA EPSILN 178.0 198.0 # 6 CYT EPSILN 169.0 229.0 # 7 CYT EPSILN 182.0 202.0 # 8 THY EPSILN 164.0 224.0 #10 CYT EPSILN 169.0 229.0 #11 ADE EPSILN 179.0 199.0 #12 GUA EPSILN 184.0 204.0 #13 GUA EPSILN 181.0 201.0 #14 CYT EPSILN 181.0 201.0 #15 CYT EPSILN 181.0 201.0 #17 ADE EPSILN 178.0 198.0 #****************************************************** #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_GxC_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_GxC.ep #****************************************************** #17 constraints (17 torsion + 0 pseudorotation) converted to RST format. # 570 atoms read from pdb file ../rG_GxC_min2.pdb. # 1 THY EPSILN: (1 DT5 C4')-(1 DT5 C3')-(1 DT5 O3')-(2 DT P) 169.0 229.0 &rst iat = 6, 25, 30, 31, r1 = 168.0, r2 = 169.0, r3 = 229.0, r4 = 230.0, rk2 = 50.0, rk3 = 50.0, &end # 2 THY EPSILN: (2 DT C4')-(2 DT C3')-(2 DT O3')-(3 DA P) 172.0 212.0 &rst iat = 38, 57, 62, 63, r1 = 171.0, r2 = 172.0, r3 = 212.0, r4 = 213.0, rk2 = 50.0, rk3 = 50.0, &end # 3 ADE EPSILN: (3 DA C4')-(3 DA C3')-(3 DA O3')-(4 DG P) 180.0 200.0 &rst iat = 70, 89, 94, 95, r1 = 179.0, r2 = 180.0, r3 = 200.0, r4 = 201.0, rk2 = 50.0, rk3 = 50.0, &end # 4 GUA EPSILN: (4 DG C4')-(4 DG C3')-(4 DG O3')-(5 RG P) 190.0 210.0 &rst iat = 102, 122, 127, 128, r1 = 189.0, r2 = 190.0, r3 = 210.0, r4 = 211.0, rk2 = 50.0, rk3 = 50.0, &end # 5 GUA EPSILN: (5 RG C4')-(5 RG C3')-(5 RG O3')-(6 DC P) 178.0 198.0 &rst iat = 135, 155, 161, 162, r1 = 177.0, r2 = 178.0, r3 = 198.0, r4 = 199.0, rk2 = 50.0, rk3 = 50.0, &end # 6 CYT EPSILN: (6 DC C4')-(6 DC C3')-(6 DC O3')-(7 DC P) 169.0 229.0 &rst iat = 169, 186, 191, 192, r1 = 168.0, r2 = 169.0, r3 = 229.0, r4 = 230.0, rk2 = 50.0, rk3 = 50.0, &end # 7 CYT EPSILN: (7 DC C4')-(7 DC C3')-(7 DC O3')-(8 DT P) 182.0 202.0 &rst iat = 199, 216, 221, 222, r1 = 181.0, r2 = 182.0, r3 = 202.0, r4 = 203.0, rk2 = 50.0, rk3 = 50.0, &end # 8 THY EPSILN: (8 DT C4')-(8 DT C3')-(8 DT O3')-(9 DG3 P) 164.0 224.0 &rst iat = 229, 248, 253, 254, r1 = 163.0, r2 = 164.0, r3 = 224.0, r4 = 225.0, rk2 = 50.0, rk3 = 50.0, &end # 10 CYT EPSILN: (10 DC5 C4')-(10 DC5 C3')-(10 DC5 O3')-(11 DA P) 169.0 229.0 &rst iat = 293, 310, 315, 316, r1 = 168.0, r2 = 169.0, r3 = 229.0, r4 = 230.0, rk2 = 50.0, rk3 = 50.0, &end # 11 ADE EPSILN: (11 DA C4')-(11 DA C3')-(11 DA O3')-(12 DG 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 GUA EPSILN: (12 DG C4')-(12 DG C3')-(12 DG O3')-(13 DG P) 184.0 204.0 &rst iat = 355, 375, 380, 381, r1 = 183.0, r2 = 184.0, r3 = 204.0, r4 = 205.0, rk2 = 50.0, rk3 = 50.0, &end # 13 GUA EPSILN: (13 DG C4')-(13 DG C3')-(13 DG O3')-(14 DC P) 181.0 201.0 &rst iat = 388, 408, 413, 414, r1 = 180.0, r2 = 181.0, r3 = 201.0, r4 = 202.0, rk2 = 50.0, rk3 = 50.0, &end # 14 CYT EPSILN: (14 DC C4')-(14 DC C3')-(14 DC O3')-(15 DC P) 181.0 201.0 &rst iat = 421, 438, 443, 444, r1 = 180.0, r2 = 181.0, r3 = 201.0, r4 = 202.0, rk2 = 50.0, rk3 = 50.0, &end # 15 CYT EPSILN: (15 DC C4')-(15 DC C3')-(15 DC O3')-(16 DT P) 181.0 201.0 &rst iat = 451, 468, 473, 474, r1 = 180.0, r2 = 181.0, r3 = 201.0, r4 = 202.0, rk2 = 50.0, rk3 = 50.0, &end # 17 ADE EPSILN: (17 DA C4')-(17 DA C3')-(17 DA O3')-(18 DA3 P) 178.0 198.0 &rst iat = 513, 532, 537, 538, r1 = 177.0, r2 = 178.0, r3 = 198.0, r4 = 199.0, rk2 = 50.0, rk3 = 50.0, &end # 17 ADE EPSILN: (17 DA C4')-(17 DA C3')-(17 DA O3')-(18 DA3 P) 178.0 198.0 &rst iat = 513, 532, 537, 538, r1 = 177.0, r2 = 178.0, r3 = 198.0, r4 = 199.0, rk2 = 50.0, rk3 = 50.0, &end # 17 ADE EPSILN: (17 DA C4')-(17 DA C3')-(17 DA O3')-(18 DA3 P) 178.0 198.0 &rst iat = 513, 532, 537, 538, r1 = 177.0, r2 = 178.0, r3 = 198.0, r4 = 199.0, 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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