TABLE 1.

Results from molecular docking of the different AOSs at all sites at either pH 2.65 or pH 4.00. The XP glide scores are given in kcal/mol

	pH 2.65	pH 4.00	pH 2.65	pH 4.00	pH 2.65	pH 4.00	pH 2.65	pH 4.00
	Site 1	Site 1	Site 2	Site 2	Site 3	Site 3	Site 4	Site 4
M4	−6.4	−12.2	−10.1	−6.1	−6.3	−9.0	−8.3	−12.1
M5	−9.8	−12.1	−11.8	−7.9	−9.8	−12.7	−8.4	−10.6
M6	−8.3	−14.1	−13.1	−10.6	−8.0	−12.4	−9.2	−13.2
MG4	−7.6	−12.7	−8.1	−8.5	−7.0	−12.1	−7.6	−10.0
MG5	−9.4	−10.8	−8.9	−9.5	−8.6	−12.9	−10.3	−11.3
MG6	−9.0	−16.5	−12.0	−8.7	−10.6	−13.5	−10.8	−15.0
G4	−8.6	−12.1	−8.8	−7.8	−6.6	−10.9	−7.5	−10.9
G5	−11.5	−12.1	−11.1	−11.9	−9.4	−9.7	−10.4	−9.6
G6	−9.3	−15.1	−12.1	−7.8	−9.7	−14.3	−10.3	−12.5