Table 3.

Average, maximum and minimum values of MD simulation parameters

Parameters	A1	A2	A3	A4	A5
RMSD (Å)
TMPRSS2 (Ca, C and N)
Average	3.702	2.550	3.421	3.730	3.832
Maximum	5.286	3.811	4.446	5.437	5.887
Minimum	0.000	0.000	0.000	0.000	0.000
Ligand
Average	1.634	0.378	0.311	0.289	0.313
Maximum	2.734	1.375	1.238	1.310	0.688
Minimum	0.000	0.000	0.000	0.000	0.000
RMSF (Å)
Average	1.898	1.595	1.809	1.719	2.001
Maximum	13.293	9.379	9.486	8.344	12.260
Minimum	0.541	0.488	0.535	0.597	0.737
RoG (Å)
Average	24.280	23.965	24.624	23.791	24.677
Maximum	24.942	24.568	25.229	24.315	25.308
Minimum	23.779	23.525	23.915	23.373	24.005