NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype |
9029 | 1na2 | 5632 | cing | 1-original | 1 | unknown | 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 17 18 19 20 21 22 23 24 25 26 27 28 29 30) loop chiral restraints dihedral scale= 1.0 assign (resid $nchir and name O4' ) (resid $nchir and ((resname CYT and name N1) or (resname URI and name N1) or (resname GUA and name N9) or (resname ADE 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' ) {changed from H2'' for use on ribose--jem} (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
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