Table 3.

Per-residue free energies of ligand-dimeric SARS-CoV2 M^pro complexes (values kcal/mol)

Residue	Lig6Sub1	Lig6Sub2	Lig7Sub1	Lig7Sub2	Lig8Sub1	Lig8Sub2	Lig9Sub1	Lig9Sub2
T25	− 0.511				− 0.712		− 0.741	− 2.032
T26								− 1.202
L27	− 0.651		− 0.840	− 0.782	− 0.782		− 0.606	− 0.640
H41	− 2.058	− 0.927	− 1.461	− 1.856	− 0.631	− 1.276
T45			− 0.593		− 0.899
S46					− 1.504		− 0.747	− 0.505
D48
M49	− 2.339	− 1.860		− 1.189	− 1.567	− 1.032	− 2.156	− 2.725
L50							− 1.922	− 2.552
P52	− 0.509
F140	− 0.550
N142	− 0.686			− 0.932	− 0.608			− 1.733
G143	− 0.724						− 0.550	− 1.069
S144	− 1.506
C145	− 1.713		− 0.989	− 0.967			− 0.792
H163	− 2.198
H164			− 0.517
M165	− 3.400	− 1.907	− 2.454	− 1.658		− 1.931
E166	− 0.858		− 0.836
L167		− 0.851	− 0.677
P168		− 0.983	− 0.743					− 0.507
D187		− 1.274	− 0.678			− 1.636
R188	− 0.945	− 0.920				− 1.169
Q189	− 1.648	− 2.271	− 2.137	− 1.799		− 2.550	− 1.528	− 1.319
T190			− 0.734				− 0.535	− 1.130
A191			− 0.878				− 0.742	− 0.682
Q192		− 0.656

Diosmin, lig6; hesperidin, lig7; raltegravir, lig8; and velpatasvir, lig9