We divide the SEH binding site (Figure ) into two sub-cavities denoted as "left" and "right" and analyze simulation data from these two sub-cavities separately, as we rarely observed transitions between them. That is, simulations which started with dock poses in the right sub-cavity were pooled together and vice versa, but simulations in each sub-cavity were kept separate, since very few simulations exhibited transitions and thus pooling data across sub-cavities would have complicated analysis. By treating the two sub-cavities separately,