Molecular dynamics calculations were performed using GROMACS 2019.3 with the AMBER99SB-ILDN force field. The already equilibrated initial structure provided by Ku-lik et al. in the Supporting Information of Ref. 15 was solvated in TIP3P water molecules in a cubic simulation box with 1 nm distance between the borders and the enzyme. The system was neutralized by adding six sodium cations. The positions of the solvent molecules and ions were minimized using the force field, while the enzyme structure was held fixed.