Figure 1
A view of the patched torsion section in a CIF restraint dictionary entry. This is an extract of the new CCP4 restraint dictionary entry for N-acetyl-β-D-glucosamine (GlcNAc), which is represented in the PDB as `NAG'. The new dictionaries distinguish ring torsion angles (prepended by `ring_') from the rest (`tors_') so they can be activated separately to keep a low-energy ring pucker. Older CCP4 dictionaries had no separation between the ring torsions (unimodal) and the rest of the torsions (periodicity 2, 3 or 6), and had a uniform uncertainty of 20.0°. |