Table 4.

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

Residue	Lig10Sub2	Lig11Sub1	Lig11Sub2	Lig12Sub1	Lig12Sub2
T25		− 0.614	− 0.522
L27		− 0.512	− 1.001	− 1.365	− 0.573
H41		− 1.226	− 1.746	− 0.579	− 1.622
C44					− 0.608
T45			− 0.767		− 0.508
S46					− 0.701
M49		− 0.707		− 0.558	− 3.131
F140				− 0.980
L141	− 1.688			− 0.534
N142	− 3.207	− 0.830	− 1.403	− 2.251
G143			− 1.142	− 3.204
S144				− 0.866
C145		− 0.918	− 1.131	− 3.803
H163		− 0.539		− 1.775
M165		− 4.104	− 1.833	− 0.912	− 0.942
E166		− 0.587
D187					− 1.333
R188					− 0.589
Q189	− 1.656	− 2.145	− 1.485		− 1.798
T190	− 1.785
A191	− 2.481
Q192		− 2.258

Ledipasvir, lig10; rosuvastatin, lig11; bortezomib, lig12