All simulations were performed under periodic boundary conditions with octahedral water boxes using the ff14SB force field and TIP3P 66 water model alongside our previously developed parameters to describe the phosphorylated cysteine. Following the equilibration of each system in the NPT ensemble (298 K, 1 atm, see the Supporting Information), an initial round of production MD simulations of each enzyme in both WPD-loop conformational states were performed of each enzymes for twenty replicas of 1 µs length. Following this, k-means clustering was performed on the Cα RMSD of the WPD-loop of each system to identify 25 unique clusters.