Table 2.

Estimated occupancy of interdomain contacts at 310 K based on WHAM analysis of replica exchange MD trajectories

Residues	Site	Gly frequency	ACPC frequency	Mutant	Kd(mut)/Kd(wt)
T614-E799	(1)	0.812	0.821	T614A	>5 × 104
K609-E803	(2)	0.423	0.079	E803A	2.5
N635-D804	(3)	0.058	0.061	N635S	5.6
N635-S801	(4)	0.833	0.661	N635S	5.6
S801-E871	(5a)	0.012	0.011	S801A	9.7
S633-S801	(5b)	0.005	0.038	S801A	9.7
D845-Y873	(6)	0.944	0.998	Y873F	25
E522-T825	(7a)	0.837	0.957	T825A	7.3
E522-T825	(7b)	0.691	0.870	Y605F	10.1
A847-Y908	(8)	0.570	0.655	ND	ND
Numbers in parentheses refer to the labelling in Figure 4.