. Author manuscript; available in PMC: 2011 Aug 1.

Published in final edited form as: J Comput Aided Mol Des. 2010 May 21;24(8):687–697. doi: 10.1007/s10822-010-9366-0

Table 3.

Hydrogen bonds formed by oxygen atom of Leu54 with the nitrogen atom of inhibitor

System	Occu^a	Distance^b	Angle^b
4	99.73	2.874	161.18
5	99.93	2.869	162.18
6	99.2	2.91	160.86
7	99.67	2.883	159.81
8	98.8	2.848	162.50
10	97.40	2.893	160.93

% occup: to evaluate the stability and the strength of the hydrogen bonds

The hydrogen bonds are determined by acceptor…donor atom distance of less than 3.5 Å and acceptor…H -donor angle of great than 120°