Table 1.

Summary statistics of variant mutagenic residues for the PDB-covered submolecule S of the SARS-CoV-2 spike glycoprotein (residues 27 to 1147) and its sub-molecules ${\mathrm{S}}_1$ (residues 27 to 681) and ${\mathrm{S}}_2$ (residues 682 to 1147). Averages are per residue in each molecule summed over the 15 structures in the third and fourth columns. A residue is missing if it is not modeled in the PDB file (interpreted as disorganized); is absent if it occurs in the PDB file but does not participate in either nearby backbone hydrogen bonds (along the backbone); and is unbonded if it is either missing or absent in at least 10 of the 15 PDB files in the database for that residue. In each case, the bar over the molecule denotes the subset of the mutated residues M of Wuhan-Hu-1 among the variants of concern or interest and those under monitoring, namely residues (5, 9, 12, 18–20, 26) 52, 67, 69–70, 75–76, 80, 95, 136, 138, 144–145, 152, 156–158, 190, 215, 243–244, 246–253, 346, 417, 449, 452, 478, 484, 490, 501, 570, 614, 641, 655, 677, 679, 681, 701, 716, 796, 859, 888, 899, 950, 982, 1027, 1071, 1092, 1101, and 1118 (1176), where the residues in parentheses are outside PDB-coverage and not reflected in this table. A residue contributes to the average free energy BFE only if it is bonded.

Mol	#Res	avg #Missing	avg #Absent	avg #Unbonded	avg BFE
S	1121	1.39	4.91	0.35	2.41
$\overline{\mathrm{S}}$	56	4.71	5.34	0.61	2.47
S${}_1$	655	1.85	5.52	0.42	3.16
${\overline{\mathrm{S}}}_1$	43	6.14	5.69	0.74	2.80
S${}_2$	466	0.73	4.05	0.25	1.60
${\overline{\mathrm{S}}}_2$	13	0.00	4.15	0.15	2.14