NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype |
27793 | 2rpk | cing | 1-original | 3 | AMBER | stereochemistry | chirality |
# chirality constraints for simulated annealing &rst iat= 5, 5, 5, 5, atnam(1)='O4''', atnam(2)='N1 ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, r1= -90.0, r2= -80.0, r3= -60.0, r4= -50.0, rk2= 150.0, rk3= 150.0, / &rst iat= 6, 6, 6, 6, atnam(1)='O4''', atnam(2)='N1 ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, / &rst iat= 7, 7, 7, 7, atnam(1)='O4''', atnam(2)='N1 ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, / &rst iat= 9, 9, 9, 9, atnam(1)='O4''', atnam(2)='N1 ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, / &rst iat= 12,12,12,12, atnam(1)='O4''', atnam(2)='N1 ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, / &rst iat= 17,17,17,17, atnam(1)='O4''', atnam(2)='N1 ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, / &rst iat= 18,18,18,18, atnam(1)='O4''', atnam(2)='N1 ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, / &rst iat= 19,19,19,19, atnam(1)='O4''', atnam(2)='N1 ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, / &rst iat= 20,20,20,20, atnam(1)='O4''', atnam(2)='N1 ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, / &rst iat= 1, 1, 1, 1, atnam(1)='O4''', atnam(2)='N9 ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, / &rst iat= 2, 2, 2, 2, atnam(1)='O4''', atnam(2)='N9 ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, / &rst iat= 3, 3, 3, 3, atnam(1)='O4''', atnam(2)='N9 ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, / &rst iat= 4, 4, 4, 4, atnam(1)='O4''', atnam(2)='N9 ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, / &rst iat= 8, 8, 8, 8, atnam(1)='O4''', atnam(2)='N9 ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, / &rst iat= 10,10,10,10, atnam(1)='O4''', atnam(2)='N9 ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, / &rst iat= 11,11,11,11, atnam(1)='O4''', atnam(2)='N9 ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, / &rst iat= 13,13,13,13, atnam(1)='O4''', atnam(2)='N9 ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, / &rst iat= 14,14,14,14, atnam(1)='O4''', atnam(2)='N9 ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, / &rst iat= 15,15,15,15, atnam(1)='O4''', atnam(2)='N9 ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, / &rst iat= 16,16,16,16, atnam(1)='O4''', atnam(2)='N9 ', atnam(3)='H1''', atnam(4)='C2''', iresid=1, / # &rst iat= 1, 1, 1, 1, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, r1= -90.0, r2= -80.0, r3= -60.0, r4= -50.0, / &rst iat= 2, 2, 2, 2, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, / &rst iat= 3, 3, 3, 3, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, / &rst iat= 4, 4, 4, 4, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, / &rst iat= 5, 5, 5, 5, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, / &rst iat= 6, 6, 6, 6, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, / &rst iat= 7, 7, 7, 7, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, / &rst iat= 8, 8, 8, 8, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, / &rst iat= 9, 9, 9, 9, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, / &rst iat= 10,10,10,10, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, / &rst iat= 11,11,11,11, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, / &rst iat= 12,12,12,12, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, / &rst iat= 13,13,13,13, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, / &rst iat= 14,14,14,14, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, / &rst iat= 15,15,15,15, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, / &rst iat= 16,16,16,16, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, / &rst iat= 17,17,17,17, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, / &rst iat= 18,18,18,18, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, / &rst iat= 19,19,19,19, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, / &rst iat= 20,20,20,20, atnam(1)='O2''', atnam(2)='C1''', atnam(3)='H2''1', atnam(4)='C3''', iresid=1, / # &rst iat= 1, 1, 1, 1, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, r1= 50.0, r2= 60.0, r3= 80.0, r4= 90.0, / &rst iat= 2, 2, 2, 2, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, / &rst iat= 3, 3, 3, 3, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, / &rst iat= 4, 4, 4, 4, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, / &rst iat= 5, 5, 5, 5, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, / &rst iat= 6, 6, 6, 6, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, / &rst iat= 7, 7, 7, 7, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, / &rst iat= 8, 8, 8, 8, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, / &rst iat= 9, 9, 9, 9, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, / &rst iat= 10,10,10,10, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, / &rst iat= 11,11,11,11, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, / &rst iat= 12,12,12,12, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, / &rst iat= 13,13,13,13, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, / &rst iat= 14,14,14,14, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, / &rst iat= 15,15,15,15, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, / &rst iat= 16,16,16,16, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, / &rst iat= 17,17,17,17, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, / &rst iat= 18,18,18,18, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, / &rst iat= 19,19,19,19, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, / &rst iat= 20,20,20,20, atnam(1)='O3''', atnam(2)='C4''', atnam(3)='H3''', atnam(4)='C2''', iresid=1, / # &rst iat= 1, 1, 1, 1, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, r1= -90.0, r2= -80.0, r3= -60.0, r4= -50.0, / &rst iat= 2, 2, 2, 2, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, / &rst iat= 3, 3, 3, 3, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, / &rst iat= 4, 4, 4, 4, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, / &rst iat= 5, 5, 5, 5, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, / &rst iat= 6, 6, 6, 6, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, / &rst iat= 7, 7, 7, 7, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, / &rst iat= 8, 8, 8, 8, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, / &rst iat= 9, 9, 9, 9, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, / &rst iat= 10,10,10,10, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, / &rst iat= 11,11,11,11, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, / &rst iat= 12,12,12,12, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, / &rst iat= 13,13,13,13, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, / &rst iat= 14,14,14,14, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, / &rst iat= 15,15,15,15, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, / &rst iat= 16,16,16,16, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, / &rst iat= 17,17,17,17, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, / &rst iat= 18,18,18,18, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, / &rst iat= 19,19,19,19, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, / &rst iat= 20,20,20,20, atnam(1)='O4''', atnam(2)='C3''', atnam(3)='H4''', atnam(4)='C5''', iresid=1, / # &rst &end
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