Table 2.

Values of the MD were fitted against the average structure of the last 100 ns of the dynamics was used.

pH	RMSD	RG	SASA	Hbond	Hbond
	(nm)	(nm)	(nm${}^2$)	(Protein–Protein)	(Protein–Waters)
pH3	0.26 ± 0.06	2.553 ± 0.010	268 ± 2	401 ± 1	(107 ± 4) × 10
pH4	0.20 ± 0.02	2.538 ± 0.002	261 ± 2	437 ± 10	(110 ± 2) × 10
pH5	0.21 ± 0.04	2.537 ± 0.005	259 ± 3	448 ± 3	(114 ± 8) × 10
pH6	0.20 ± 0.02	2.532 ± 0.005	260 ± 2	456 ± 6	(114 ± 12) × 10
pH7	0.19 ± 0.02	2.526 ± 0.007	259 ± 1	461 ± 1	(114 ± 12) × 10