. Author manuscript; available in PMC: 2016 Jul 18.

Published in final edited form as: J Mol Biol. 2008 Jan 15;377(3):804–818. doi: 10.1016/j.jmb.2008.01.015

Table 5.

Hydrogen-Bond Statistics for the Binding Sites^*

Binding Site	Donor	Acceptor	Life Time (ps)	Occupancy
NA1	HN Glu₂₉₀	O Asn₂₈₆	100	0.71
	HN Thr₂₅₄	O Gln₂₅₀	2500	0.9
NA2	HN Gly₂₀	O Leu₁₆	9.2	0.87
	HN Val₂₃	O Ala₁₉	2500	0.98
	HN Ala₃₅₁	O Leu₃₄₈	9.8	0.91
	HG1 Thr₃₅₄	O Phe₃₅₀	9.6	0.92
	HN Ser₃₅₅	O Gly₃₅₂	2500	0.98

The geometrical criteria (distance between donor and acceptor less than 2.7 A and heavy–heavy atoms distance less than 3.5 Å was used to determine hydrogen bond). Life-time column represent the average life-time of a certain hydrogen bond as seen in the simulation. Occupancy represents the probability of a certain H-bond in the trajectory.