TABLE 1.

Simulated systems

System	AS	BS	CS	DS
Subunit and substrate	βTP-ADP + Mg2+	βTP-Mg2+	βTP	βE
Start conformation	C	C	C	O
Total number of atoms thereof	51,438	51,446	51,441	51,588
protein	4,404	4,404	4,404	4,404
ADP	32	0	0	0
Mg2+	1	1	0	0
water	46,983	47,025	47,019	47,166
NA+ ions	18	16	18	18

Composition of simulated systems of the isolated β-subunits of the F₁-ATPase.