TABLE 3.

Hydrogen bond and its occupancy formed in the binding of each hit and PLpro during the MD simulation.

Acceptor	Hydrogen	Donor	Occupancy %
Hit 1
Hit 1@O	Gln269@H	Gln269@N	99.6
Hit 1@N1	Gln269@HE21	Gln269@NE2	75.0
Asp164@OD1	Hit 1@H	Hit 1@N	15.8
Asp164@OD2	Hit 1@H	Hit 1@N	41.7
Glu167@OE1	Hit 1@H21	Hit 1@N2	32.7
Glu167@OE2	Hit 1@H21	Hit 1@N2	27.9
Hit 2
Hit 2@O	Gln269@H	Gln269@N	98.4
Hit 2@N1	Gln269@HE21	Gln269@NE2	50.8
Asp164@OD1	Hit 2@H	Hit 2@N	4.4
Asp164@OD2	Hit 2@H	Hit 2@N	6.6
Asp164@OD1	Hit 2@H20	Hit 2@N2	1.8
Asp164@OD2	Hit 2@H20	Hit 2@N2	3.0
Glu167@OE1	Hit 2@H20	Hit 2@N2	6.8
Glu167@OE2	Hit 2@H20	Hit 2@N2	5.9
Hit 3
Hit 3@O	Gln269@H	Gln269@N	99.3
Hit 3@N1	Gln269@HE21	Gln269@NE2	65.5
Hit 3@O1	Gln269@HE21	Gln269@NE2	0.1
ASP164@OD1	Hit 3@H	Hit 3@N	10.6
ASP164@OD2	Hit 3@H	Hit 3@N	9.9
Hit 4
Hit 4@O	Gln269@H	Gln269@N	99.5
Hit 4@N1	Gln269@HE21	Gln269@NE2	71.8
Asp164@OD1	Hit 4@H	Hit 4@N	33.7
Asp164@OD2	Hit 4@H	Hit 4@N	17.9