Figure 3. (A) The RMSD traces of the catalytic His447 in simulation with Glu202 being protonated. (B) The RMSD traces of the catalytic His447 in simulation with Glu202 being deprotonated. (C) The representative structure of the catalytic His447 with Glu202 being protonated in comparison to that in the crystal structure. (D) The representative structure of the catalytic His447 with Glu202 being deprotonated in comparison to that in the crystal structure. Atoms are colored and rendered in the same style as in Figure 2.