Table 2.

Atomic charges of amino acid His-41in SARS CoV M^pro

Atom	AM1 (qMull)	AM1 (qESP)	HF/6-31G* (qMull)	HF/6-31G* (qESP)
N	−0.5403	−5.5624	−0.9145	−0.9637
H(N)	0.3069	0.8209	0.3991	0.3419
Cα	−0.0528	6.1962	−0.0083	0.6296
Hα	0.2347	−1.2792	0.3013	0.0690
C	0.3710	−0.8152	0.8328	0.3524
O	−0.3964	−0.5648	−0.6468	−0.6346
Cβ	−0.1888	−4.6016	−0.3596	−0.2660
Hβ3	0.1921	1.1542	0.2501	0.0832
Hβ2	0.1426	0.6820	0.1807	0.0959
Cγ	−0.0833	1.2703	0.2802	0.2473
Nδ1	−0.2937	−0.1343	−0.9053	−0.4730
${\text{H}}_{\delta 1}^{+}$	0.3777	0.8715	0.4483	0.4288
Cδ2	−0.0778	−0.6847	0.1800	0.0619
Hδ2	0.3617	0.1458	0.3704	0.1410
Cɛ1	0.0330	−2.4836	0.5501	0.2165
Hɛ1	0.3607	1.7427	0.3516	0.2269
Nɛ2	−0.2724	1.0889	−0.8636	−0.3348
Hɛ2	0.4199	−0.0400	0.4877	0.4201