Table 3a.

Docking analysis of native and destabilizing nonsynonymous mutants of S-protein with ACE2 receptor using HADDOCK.

Protein Type	Domain	Haddock Score	Van der waal energy (Kcal mol−1)	Electrostatic energy (Kcal mol−1)	Desolvation energy (Kcal mol−1)	Restraints violation energy (Kcal mol−1)	Buried surface area (A °2)
Native-ACE2	–	−123.5 ± 13.2	−51.8 ± 3.3	−374.5 ± 80.4	−10.3 ± 3.7	134.0 ± 27.6	2099.9 ± 186.4
L8V-ACE2	SP	−118.8 ± 6.1	−44.1 ± 4.6	−345.6 ± 18.0	−12.8 ± 5.0	73.0 ± 3.6	2012.7 ± 146.2
L8W-ACE2		−120.8 ± 16.0	−56.9 ± 8.9	−320.2 ± 29.3	−10.5 ± 2.8	106.3 ± 36.1	2082.0 ± 84.8
L18F-ACE2	NTD	−116.0 ± 3.2	−54.4 ± 11.4	−319.1 ± 51.9	−8.6 ± 3.3	108.3 ± 57.1	2004.5 ± 81.5
Y145H-ACE2		−119.0 ± 9.9	−57.7 ± 4.0	−294.7 ± 21.8	−13.3 ± 2.8	108.7 ± 28.4	1986.3 ± 52.0
M153T-ACE2		−115.5 ± 1.2	−47.7 ± 9.6	−343.4 ± 77.9	−7.1 ± 6.1	80.0 ± 29.1	1946.9 ± 59.7
F157S-ACE2		−118.4 ± 2.8	−56.9 ± 1.5	−282.9 ± 27.0	−13.4 ± 4.6	85.0 ± 36.9	1954.0 ± 25.2
G476S-ACE2	CTD/RBD	−119.2 ± 6.5	−50.7 ± 4.5	−375.0 ± 33.8	−4.9 ± 0.9	113.9 ± 60.6	1910.9 ± 123.7
L611F-ACE2	Linker	−117.0 ± 14.4	−66.2 ± 6.1	−242.3 ± 39.5	−7.9 ± 2.6	55.4 ± 16.2	2019.9 ± 243.6
A879S-ACE2	S2	−116.8 ± 12.7	−48.8 ± 12.0	−339.1 ± 44.8	−6.9 ± 5.7	66.8 ± 22.6	2001.8 ± 193.5
C1247F-ACE2	TM	−117.1 ± 4.0	−51.5 ± 6.4	−315.3 ± 19.5	−13.3 ± 3.3	108.1 ± 28.7	1977.5 ± 72.2
C1254F-ACE2		−113.4 ± 8.0	−65.8 ± 9.7	−216.8 ± 48.0	−11.6 ± 5.3	73.5 ± 35.5	2098.8 ± 135.2