Table 5.

Statistics of molecular dynamics (MD) simulation trajectories with WT and mutant Cc species. Average values were calculated for the plateau of the MD simulation (last 50 ns). For all simulations, RMSD drift was smaller than 0.003 Å/ns.

	Average RMSD (Å)	Average RG (Å)	Average SAS (Å2)	Met80‐Fe distance (Å)
Cc WT	0.79 ± 0.14	12.93 ± 0.05	49.68 ± 16.26	2.46 ± 0.03
Cc K8A	1.00 ± 0.21	12.94 ± 0.05	57.19 ± 14.89	2.46 ± 0.03
Cc K8Q	0.87 ± 0.16	12.98 ± 0.05	51.78 ± 18.50	2.46 ± 0.03
Cc K8AcK	0.92 ± 0.17	13.00 ± 0.05	52.66 ± 18.24	2.45 ± 0.03
Cc K53A	0.90 ± 0.17	13.00 ± 0.05	60.15 ± 12.71	2.45 ± 0.03
Cc K53Q	0.97 ± 0.19	12.99 ± 0.04	48.20 ± 17.64	2.45 ± 0.03
Cc K53AcK	0.91 ± 0.16	12.99 ± 0.05	40.27 ± 13.45	2.45 ± 0.03