Table 4.

Maximum, minimum and average RMSD, RMSF and RoG are estimated from the MD simulation trajectories

			ChemDiv_D658-0159	ChemDiv_F431-0433	Enamine_Z3019991843	Asinex_LAS_51389260
RMSD (Å)	Mpro backbone	Minimum	0.86	1.07	1.06	0.89
		Maximum	5.87	2.94	2.51	2.66
		Average	2.38	2.21	1.78	1.71
	Ligand	Minimum	0.62	0.50	0.30	0.74
		Maximum	1.38	2.22	2.32	2.87
		Average	0.95	1.19	1.29	2.16
RMSF (Å)	Amino acids	Minimum	0.43	0.36	0.37	0.38
		Maximum	3.70	2.96	2.66	2.89
		Average	1.67	0.88	0.88	0.97
	Ligand	Minimum	0.19	0.33	0.30	0.49
		Maximum	1.52	1.81	2.22	1.94
		Average	0.46	0.88	0.95	1.07
Protein RoG (Å)		Minimum	4.25	4.41	3.38	3.62
		Maximum	4.74	5.28	4.17	4.48
		Average	4.54	4.90	3.85	4.14