Table 1.

Top 10 residue energy contributions in the complex of 3CL^Pro with SID-24808289 (PDB: 4MDS) (kcal/mol)

Residue	Total energy contribution	Sum of steric componentsa	Sum of hydrophobic componentsb	Sum of hydrogen-bonding componentsc
Glu166	−1.9893	−1.0839	−0.2428	−0.6626
Met165	−1.0111	−1.0088	−0.0023	0
Met49	−0.8614	−0.8246	−0.0368	0
His41	−0.8522	−0.8308	−0.0214	0
Asn142	−0.8434	−0.7487	−0.0947	0
His163	−0.7228	0.0374	0	−0.7601
Gln189	−0.5892	−0.4925	−0.0967	0
Phe140	−0.4199	−0.3856	−0.0342	0
Leu167	−0.4046	−0.4046	0	0
His164	−0.3943	−0.3943	0	0

^aThe sum of steric components is the total of the weighted sum of the first three terms of the scoring function for a residue.

^bThe sum of hydrophobic components is the sum of all weighted terms for a residue.

^cThe sum of hydrogen-bonding components is the sum of all weighted terms for a residue; the three sums amount to the energy contribution.