Figure 3.

Calculated effects (in water) of rotating the O4′–C1′–N1–C2 dihedral angle of free OMP on its relative energy (). The calculated distortional [1′-³H]OMP BIE () compares different OMP solution state geometries to the OPRT crystallographic torsion angle for bound OMP of 167°. Using free OMPs with varied O4′–C1′–N1–C2 dihedral angles and HsOPRT-bound OMP at 167°, theoretical BIEs were calculated using ISOEFF98. Calculations in water were performed using the Onsager model implemented in Gaussian 03. The recommended radii for calculations in water were determined through volume calculations.