Fig. 11. Electron density maps of residues Ala40, Lys41 and Arg30 (and two water molecules) of the bovine pancreatic trypsin inhibitor (2.3σ contour level) after (A) a full QM refinement with ωX−ray = 0.9 (cyan), (B) an EH-restrained refinement with ωX−ray = 0.9 (magenta), (C) a full QM refinement with ωX−ray = 0.2 (cyan), (D) an EH-restrained refinement with ωX−ray = 0.2 (magenta). All the obtained structures are superimposed to the 5PTI structure (green). Note the differences in hydrogen atom positions (aliphatic hydrogen atoms omitted for clarity). Reprinted from ref. 139b with the permission of WILEY.
