Figure 1. Positions of substrate and residue 141 (residue 136 according PDB file 1RLA) after 20 picoseconds of MD at 500 K.

a) Position of substrate arginine in the wild type enzyme.
b) Position of arginine in mutant His 141Phe.
c) and d) Positions of arginine in His 141Asn mutant which are only two of the many and broadly extended positions during the MD simulation. The orientation of the protein is approximately the same in all figures. Mn²⁺ ions are shown in purple for reference.