Table 3.

Percentage of frames during which a given residue of the acK18 binding site is in contact with acK18 (contact distance <4 Å) along the MD and TAMD trajectories

Pocket residue	MDYpt13	MDYpt7	MDYpt3	TAMDYpt13	TAMDYpt7	TAMDYpt3
	(%)	(%)	(%)	(%)	(%)	(%)
F31	89.2	98.4	88.1	1.0	0.5	5.6
W35	45.1	6.6	4.9	0.0	0.0	0.1
H59	55.7	99.9	99.9	5.0	1.3	9.7
S61	33.1	95.4	97.3	2.6	0.8	7.2
F62	98.2	100.0	99.9	0.8	0.3	5.5
S79	65.2	57.4	57.0	0.0	0.1	0.3
G80	99.6	96.6	99.0	0.1	0.0	1.9
Y81	100.0	100.0	100.0	5.2	0.6	9.5
A82	100.0	100.0	100.0	7.0	0.7	9.8
G83	100.0	100.0	100.0	6.9	0.7	9.3
F84	100.0	100.0	100.0	0.8	0.8	9.0
I85	52.2	5.3	11.0	8.1	2.1	6.4
L109	37.4	14.3	6.8	6.3	0.3	0.1