TABLE 3.

B-factor correlation coefficients to x-ray structure

	Simulation system
Domain	AS	BS	CS	DS
N-terminal domain	0.41	0.60	0.37	0.52
β9–81	(0.18)	(0.41)	(0.20)	(0.35)
Nucleotide domain	0.11	0.18	0.25	0.13
β82–363	(0.28)	(0.22)	(0.31)	(0.22)
C-terminal domain	0.67	0.63	0.73	0.71
β364–474	(0.64)	(0.61)	(0.70)	(0.68)
Total system	0.31	0.34	0.49	0.49
β9–474	(0.38)	(0.39)	(0.50)	(0.49)

Correlation coefficients between (residue-averaged) B-factors from the crystal structure and calculated B-factors from the last 10 ns of the corresponding free dynamics simulations. Shown are the correlation coefficients to the open β_E-subunit and (in parentheses) to the closed β_TP-subunit.