Table 2. Residues Used to Align the 40 000 Frames of the Simulation about Each Region of Interest in the Mpro Structures.
| PDB structure | regions of interest |
|---|---|
| 2QCY | AS: S1–S5: Cys160–Leu172 |
| domain 2–3 interface: Gly109, Gln127–Pro132, Lys137–Ser139, Thr169-Gly170, Thr196–Asp197 | |
| m-shaped loop: Cys160–Leu167 | |
| 2Q6G | AS: S1–S5: same as 2QCY |
| predimerization interface: Ser1–Ser10 | |
| domain 2–3 interface: same as for 2QCY | |
| 6M03 | AS: S1-S5: same as for 2QCY |
| postdimerization interface: same as 2Q6G | |
| m-shaped loop: same as for 2QCY |