TABLE 3.

Frequency of occurrence of ligand exit along the different egress pathways observed in RAMD simulations

Enzyme	Ligand	p1a	p1b	p2	Other	None	tavga	tminb	tmaxc
							ps	ps	ps
LinB WT	2-Bromoethanol	3	2	2		1	260	96	378
LinB L177W	2-Bromoethanol		4	2		2	617	288	937
LinB WT	Bromide ion	3	4	1			98	31	167
LinB L177W	Bromide ion		5	2	1		574	272	933

^a Average exit time was computed for the subset of the eight trajectories simulated for each system in which a ligand exit event was observed.

^b Minimum observed exit times for the given system are shown.

^c Maximum observed exit times for the given system are shown.