Mean and maximum residence times, and mean square deviation of selected protein-bound waters.

Only water molecules that are protein-bound in simulations F and are shown. The mean residence time, tmean(α) was calculated using eq.2. tmax is the maximum mean residence time at a particular hydration site. The mean square displacement of a water molecule with tmax (MSDtmax) was calculated using eq. 3.(b)The relatively small tmean(A11:N) is because W4 has exchanged and eventually escaped in one of the three simulations, though it was stable for the whole 100 ns in the other two.