Table 2. The Per-Residue Energy Decomposition Results of Key Interacting Residues of SARS-CoV-2, SARS-CoV, MERS-CoV, and SARS-CoV-2 Mutant NSP14–NSP10 Complexes^a.

	PPI complex systems	per-residue energy contribution (kJ/mol)
		NSP14-K200	NSP14-I201	NSP10-F19	NSP10-V21
replica 1	wild-type SARS-CoV-2	–21.50 ± 0.91	–6.71 ± 0.27	–25.03 ± 0.89	–13.16 ± 0.48
	SARS-CoV-2/NSP14P203L	–26.81 ± 0.56	–8.17 ± 0.18	–31.01 ± 0.20	–16.48 ± 0.15
	SARS-CoV-2/NSP14F233L	–17.98 ± 1.14	–7.26 ± 0.18	–30.34 ± 0.21	–15.82 ± 0.15
	SARS-CoV-2/NSP14L177F	–23.50 ± 0.70	–7.71 ± 0.19	–29.16 ± 0.23	–15.40 ± 0.19
	SARS-CoV-2/NSP14triple	–28.49 ± 0.59	–7.76 ± 0.19	–31.15 ± 0.19	–15.54 ± 0.15
	SARS-CoV	–44.59 ± 0.67	–5.61 ± 0.21	–27.66 ± 0.20	–17.08 ± 0.17
	MERS-CoV	–6.64 ± 0.68	–3.82 ± 0.33	–14.02 ± 0.95	–9.46 ± 0.66
replica 2	wild-type SARS-CoV-2	–22.95 ± 0.51	–9.05 ± 0.17	–29.76 ± 0.20	–16.09 ± 0.16
	SARS-CoV-2/NSP14P203L	–26.61 ± 0.49	–5.29 ± 0.16	–30.63 ± 0.20	–15.22 ± 0.17
	SARS-CoV-2/NSP14F233L	–23.03 ± 0.44	–5.38 ± 0.17	–32.51 ± 0.17	–16.24 ± 0.16
	SARS-CoV-2/NSP14L177F	–13.61 ± 0.55	–8.03 ± 0.19	–30.50 ± 0.22	–15.27 ± 0.15
	SARS-CoV-2/NSP14triple	–29.50 ± 0.67	–5.49 ± 0.21	–31.08 ± 0.19	–15.56 ± 0.14
	SARS-CoV	–40.68 ± 0.83	–5.53 ± 0.16	–29.92 ± 0.23	–16.69 ± 0.16
	MERS-CoV	–24.20 ± 0.62	–2.51 ± 0.21	–25.83 ± 0.21	–16.64 ± 0.16
replica 3	wild-type SARS-CoV-2	–22.28 ± 0.67	–5.10 ± 0.16	–30.63 ± 0.17	–13.41 ± 0.17
	SARS-CoV-2/NSP14P203L	–10.85 ± 0.61	–9.09 ± 0.16	–29.09 ± 0.20	–14.52 ± 0.13
	SARS-CoV-2/NSP14F233L	–26.70 ± 0.73	–7.68 ± 0.17	–28.75 ± 0.19	–15.34 ± 0.16
	SARS-CoV-2/NSP14L177F	–21.46 ± 46	–8.65 ± 0.16	–30.81 ± 0.22	–15.11 ± 0.18
	SARS-CoV-2/NSP14triple	–21.39 ± 0.71	–7.85 ± 0.16	–30.48 ± 0.21	–15.62 ± 0.13
	SARS-CoV	–22.30 ± 0.80	–8.85 ± 0.16	–30.35 ± 0.24	–16.41 ± 0.15
	MERS-CoV	–25.53 ± 0.76	–5.23 ± 0.76	–31. 90 ± 0.21	–17.74 ± 0.16

^aThe per-residue energy decomposition analysis was carried out using the last 20 ns MD trajectory of the three sets of MD simulation.