For simulations of the enzyme with radical Cys493, we conducted three 60 ns simulations with toluene and monoprotonated fumarate as well as with monoprotonated (R)-benzylsuccinate, while for apoenzymes two 100 ns simulations (Fig. ). For the sections of trajectories with stable RMSD, we analyzed the distances between C atoms of Gly928 and Cys493 (Fig. ).