NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype |
478207 | 2l1v | 17106 | cing | 1-original | 5 | XPLOR/CNS | stereochemistry | chirality |
!{* The following dihedral constraints enforce the correct chirality on deoxyribose ring atoms. The four ligand atoms in each case are selected in a way that the improper dihedral angle is always around +70 deg for the correct configuration. The target values get loose bounds of +/- 50 deg. Violations are sanctioned with the very high force constant of 500.0 *} set message=on echo=on end for $nchir in (1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16) loop chiral restraints dihedral scale= 1.0 assign (resid $nchir and name O4' ) (resid $nchir and ((resname C and name N1) or (resname U and name N1) or (resname G and name N9) or (resname A and name N9) ) ) (resid $nchir and name C2' ) (resid $nchir and name H1' ) 3.0 70.0 20.0 2 assign (resid $nchir and name C1' ) (resid $nchir and name C3' ) (resid $nchir and name O2' ) (resid $nchir and name H2' ) 3.0 70.0 20.0 2 assign (resid $nchir and name C2' ) (resid $nchir and name C4' ) (resid $nchir and name O3' ) (resid $nchir and name H3' ) 3.0 70.0 20.0 2 assign (resid $nchir and name C3' ) (resid $nchir and name C5' ) (resid $nchir and name O4' ) (resid $nchir and name H4' ) 3.0 70.0 20.0 2 assign (resid $nchir and name C4' ) (resid $nchir and name O5' ) (resid $nchir and name H5'' ) (resid $nchir and name H5' ) 3.0 70.0 20.0 2 end end loop chiral for $nchir in (17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32) loop chiral restraints dihedral scale= 1.0 assign (resid $nchir and name O4' ) (resid $nchir and ((resname C and name N1) or (resname U and name N1) or (resname G and name N9) or (resname A and name N9) ) ) (resid $nchir and name C2' ) (resid $nchir and name H1' ) 3.0 70.0 20.0 2 assign (resid $nchir and name C1' ) (resid $nchir and name C3' ) (resid $nchir and name O2' ) (resid $nchir and name H2' ) 3.0 70.0 20.0 2 assign (resid $nchir and name C2' ) (resid $nchir and name C4' ) (resid $nchir and name O3' ) (resid $nchir and name H3' ) 3.0 70.0 20.0 2 assign (resid $nchir and name C3' ) (resid $nchir and name C5' ) (resid $nchir and name O4' ) (resid $nchir and name H4' ) 3.0 70.0 20.0 2 assign (resid $nchir and name C4' ) (resid $nchir and name O5' ) (resid $nchir and name H5'' ) (resid $nchir and name H5' ) 3.0 70.0 20.0 2 end end loop chiral for $nchir in (33 34 35 36) loop chiral restraints dihedral scale= 1.0 assign (resid $nchir and name O4' ) (resid $nchir and ((resname C and name N1) or (resname U and name N1) or (resname G and name N9) or (resname A and name N9) ) ) (resid $nchir and name C2' ) (resid $nchir and name H1' ) 3.0 70.0 20.0 2 assign (resid $nchir and name C1' ) (resid $nchir and name C3' ) (resid $nchir and name O2' ) (resid $nchir and name H2' ) 3.0 70.0 20.0 2 assign (resid $nchir and name C2' ) (resid $nchir and name C4' ) (resid $nchir and name O3' ) (resid $nchir and name H3' ) 3.0 70.0 20.0 2 assign (resid $nchir and name C3' ) (resid $nchir and name C5' ) (resid $nchir and name O4' ) (resid $nchir and name H4' ) 3.0 70.0 20.0 2 assign (resid $nchir and name C4' ) (resid $nchir and name O5' ) (resid $nchir and name H5'' ) (resid $nchir and name H5' ) 3.0 70.0 20.0 2 end end loop chiral !{* keep Guanine amino groups flat *} for $namin in (1 2 4 6 7 13 37) loop amino restraints dihedral scale= 1.0 assign (resid $namin and name H21 ) (resid $namin and name N2 ) (resid $namin and name C2 ) (resid $namin and name N1 ) 3.0 0.0 3.0 2 assign (resid $namin and name H22 ) (resid $namin and name N2 ) (resid $namin and name C2 ) (resid $namin and name N3 ) 3.0 0.0 3.0 2 end end loop amino !{* keep cytosine amino flat *} for $namin2 in (10 19 20 21 23 33) loop amino2 restraints dihedral scale= 1.0 assign (resid $namin2 and name H41) (resid $namin2 and name N4 ) (resid $namin2 and name C4 ) (resid $namin2 and name N3 ) 3.0 0.0 3.0 2 assign (resid $namin2 and name H42) (resid $namin2 and name N4 ) (resid $namin2 and name C4 ) (resid $namin2 and name C5 ) 3.0 0.0 3.0 2 end end loop amino2 !{* keep adenine amino flat *} for $namin3 in (3 5 12 16 18 25 27 28 29 30 31 32 35 36) loop amino3 restraints dihedral scale= 1.0 assign (resid $namin3 and name H61) (resid $namin3 and name N6 ) (resid $namin3 and name C6 ) (resid $namin3 and name N1 ) 3.0 0.0 3.0 2 assign (resid $namin3 and name H62) (resid $namin3 and name N6 ) (resid $namin3 and name C6 ) (resid $namin3 and name C5 ) 3.0 0.0 3.0 2 end end loop amino3 set message=on echo=on end
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