Table 4.

Energy parameters measured by FoldX and ROSETTA for the native and mutant spike (the unit of all energy terms for Rosetta and FoldX were REU and kcal/mol, respectively).

FoldX	Torsion energy	Backbone Hbond	Sidechain Hbond	Energy_ VdW	Electrostatic	Solvation Polar	Solvation Hydrophobic	Van der Waals clashes	Entropy Side Chain	Entropy Main Chain
D614	1.42	−8.46	−0.54	−17.06	−0.06	28.26	−20	3.65	6.79	41.27
G614	1.20	−10.83	−3.83	−19.80	−0.65	31.39	−23.32	2.30	10.93	44.92
ROSETTA	fa_atr	fa_rep	fa_sol	lk_ball_wtd	fa_elec	hbond_sr_bb	hbond_lr_bb	hbond_bb_sc	hbond_sc	omega
D614	−110.1	10.2	74.4	−4.12	−30.9	−2.57	−10.14	−2.74	−3.96	1.07
G614	−119.9	13.85	70.7	−5.07	−31.6	−6.49	−5.2	−8.91	−2.12	1.68

Note: fa_atr (attractive Lennard-Jones). fa_rep (Repulsive Lennard-Jones). fa_sol (Lazaridis-Karplus solvation energy). lk_ball_wtd (Asymmetric solvation energy). fa_elec (Electrostatic potential). hbond_sr_bb (Backbone-backbone hbonds close in primary sequence). hbond_lr_bb (Backbone-backbone hbonds distant in primary sequence). hbond_bb_sc (Sidechain-backbone hydrogen bond energy). hbond_sc (Sidechain-sidechain hydrogen bond energy). Omega (Omega dihedral in the backbone).