Table 7.

Values of $\rho \left(r\right),{\nabla }^2\rho \left(r\right),$ zero-flux charge ($q$) and $E_{bind}$ (IQA) of the Tyr-491(Spike)-Glu -37(ACE2) interaction site before and after the presence of the 2600 molecule in conformations 12, 23 and 26. All values are in $a.u.$

Critical Point			With 2600 (12) molecule			Without 2600 (12) molecule
	$\rho \left(r\right)$	${\nabla }^2\rho \left(r\right)$	$E_{bind}$	$q$	$\rho \left(r\right)$	${\nabla }^2\rho \left(r\right)$	$E_{bind}$	$q$
H31 (Tyr-491)	0.3970	-	-0.3730	0.6053	0.3986	-	-0.3741	0.6036
O8 (Glu 37)	290.4595	-	-74.5811	-1.0895	290.5631	-	-74.6255	-0.9805
H30 (Tyr-491)	0.4328	-	-0.4978	0.0150	0.4328	-	-0.4928	0.0058
H33 (Glu 37)	0.4364	-	-0.4950	-0.0194	0.4334	-	-0.4984	0.0072
BCP H30-H33	0.0004	0.0015	-	-	0.0004	0.0014	-	-
BCP O8-H31	0.0058	0.0224	-	-	0.0055	0.0224	-	-
Critical Point	With 2600 (23) molecule	Without 2600 (23) molecule
	$\rho \left(r\right)$	${\nabla }^2\rho \left(r\right)$	$E_{bind}$	$q$	$\rho \left(r\right)$	${\nabla }^2\rho \left(r\right)$	$E_{bind}$	$q$
H31 (Tyr-491)	0.4087	-	-0.3740	0.5723	0.3986	-	-0.3741	0.6036
O8 (Glu 37)	290.5349	-	-74.6260	-1.0172	290.5631	-	-74.6255	-0.9805
H30 (Tyr-491)	0.4331	-	-0.4981	0.0106	0.4328	-	-0.4928	0.0058
H33 (Glu 37)	0.4332	-	-0.4931	0.0023	0.4334	-	-0.4984	0.0072
BCP H30-H33	0.0004	0.0015	-	-	0.0004	0.0014	-	-
BCP O8-H31	0.0058	0.0228	-	-	0.0055	0.0224	-	-
Critical Point	With 2600 (26) molecule	With 2600 (26) molecule
	$\rho \left(r\right)$	${\nabla }^2\rho \left(r\right)$	$E_{bind}$	$q$	$\rho \left(r\right)$	${\nabla }^2\rho \left(r\right)$	$E_{bind}$	$q$
H31 (Tyr-491)	0.3914	-	-0.3655	0.6255	0.3986	-	-0.3741	0.6036
O8 (Glu 37)	290.2761	-	-74.6035	-1.2042	290.5631	-	-74.6255	-0.9805
H30 (Tyr-491)	0.4345	-	-0.4925	-0.0291	0.4328	-	-0.4928	0.0058
H33 (Glu 37)	0.4368	-	-0.4952	-0.0257	0.4334	-	-0.4984	0.0072
BCP H30-H33	0.0002	0.0012	-	-	0.0004	0.0014	-	-
BCP O8-H31	0.0058	0.0233	-	-	0.0055	0.0224	-	-
Critical Point	Δ% (2600-12)	Δ% (2600-23)
	$\rho \left(r\right)$	${\nabla }^2\rho \left(r\right)$	$E_{bind}$	$q$	$\rho \left(r\right)$	${\nabla }^2\rho \left(r\right)$	$E_{bind}$	$q$
H31 (Tyr-491)	-0.4014	-	31.3018	0.2816	2.5339	-	-0.0267	-5.1856
O8 (Glu 37)	-0.0357	-	-0.0595	11.1168	-0.0097	-	0.0007	3.7430
H30 (Tyr-491)	0.0000	-	0.4464	158.6207	0.0693	-	1.0755	82.7586
H33 (Glu 37)	0.6922	-	-0.1204	-369.4444	-0.0461	-	-1.0634	-68.0556
BCP H30-H33	0.0000	7.1429	-	-	0.0000	7.1429	-	-
BCP O8-H31	5.4545	0.0000	-	-	5.4545	1.7857	-	-
Critical Point	Δ% (2600-26)
	$\rho \left(r\right)$	${\nabla }^2\rho \left(r\right)$	$E_{bind}$	$q$
H31 (Tyr-491)	-1.8063	-	-2.2989	3.6282
O8 (Glu 37)	-0.0988	-	-0.0295	22.8149
H30 (Tyr-491)	0.3928	-	-0.0609	-601.7241
H33 (Glu 37)	0.7845	-	-0.6421	-456.9444
BCP H30-H33	-50.0000	-14.2857	-	-
BCP O8-H31	5.4545	4.0179	-	-