Table 2.

Fraction of Trajectories in WE Simulations Showing Residue Side Chain Motion Associated with Benzene Transit from the Microstate with Longest Lifetime along an Unbinding Event

Blue			Orange
Side Chain	100 ps	10 ps	Side Chain	100 ps	10 ps
I78	0.78	0.67	Y88	0.55	0.69
Y88	0.52	0.48	I78	0.57	0.49

Pink			Cyan
Side Chain	100 ps	10 ps	Side Chain	100 ps	10 ps
F114	0.43	0.50	M102	0.36	0.45
M102	0.42	0.25	F153	0.59	0.35
M106	0.35	0.25	R154	0.29	0.31
			W126	0.26	0.23
			V111	0.26	0.22

Reference structures were collected either 100 or 10 ps before the transition structure. Data obtained from six WE simulations for each pathway.