TABLE 1.

Number of water molecules around reversibly protonated amino acid side chains

Average ± S.E. of the number of water molecules within 3.4 and 5 Å over the MD trajectories from 20 to 50 ns.

Name	Protonation state	Amino acid	3.4 Å shell	5 Å shell
13protonated	13 neutral +1 charged	Deprotonated Glu61	5.41 ± 0.20	8.16 ± 0.38
		Protonated Glu61	0.28 ± 0.01	0.92 ± 0.21
14protonated	14 uncharged	Protonated Glu61	0.90 ± 0.03	0.58 ± 0.21
0protonated	14 charged	Deprotonated Glu61	5.12 ± 0.05	10.97 ± 0.10
Double mutant	P24D/E61G (13 + 1)	Deprotonated Asp24	3.10 ± 0.12	4.28 ± 0.35
		Protonated Asp24	0.44 ± 0.19	1.23 ± 0.41