Table 1.
GBPM scores, average values, and quartile distribution of Spike relevant AAs in three PDB models.
| Residue | # | PDB entries |
GBPM |
||||
|---|---|---|---|---|---|---|---|
| 6LZG | 6M0J | 6VW1-A | 6VW1-B | Average score |
Quartile | ||
| LYS | 417 | –43.58 | –12.12 | 0.00 | 0.00 | –13.93 | Q2 |
| ASN | 439 | 0.00 | 0.00 | –12.30 | –34.94 | –11.81 | Q2 |
| GLY | 446 | –22.52 | –5.75 | 0.00 | –10.32 | –9.65 | Q3 |
| GLY | 447 | –5.63 | 0.00 | 0.00 | 0.00 | –1.41 | Q3 |
| TYR | 449 | –25.72 | –6.38 | –20.37 | –24.76 | –19.31 | Q1 |
| TYR | 453 | 0.00 | 0.00 | –1.77 | –1.76 | –0.88 | Q4 |
| LEU | 455 | –11.59 | –16.82 | –21.78 | –7.04 | –14.31 | Q2 |
| PHE | 456 | –34.20 | –30.16 | –39.72 | –20.76 | –31.21 | Q1 |
| ALA | 475 | –52.35 | –49.72 | –38.73 | –77.00 | –54.45 | Q1 |
| GLY | 476 | –21.72 | 0.00 | –17.16 | –34.59 | –18.37 | Q2 |
| SER | 477 | –22.32 | 0.00 | –11.44 | –40.68 | –18.61 | Q2 |
| GLU | 484 | –8.52 | –13.23 | 0.00 | 0.00 | –5.44 | Q3 |
| PHE | 486 | –28.99 | –53.63 | –32.56 | –53.43 | –42.15 | Q1 |
| ASN | 487 | –31.67 | –59.57 | –33.98 | –52.21 | –44.36 | Q1 |
| TYR | 489 | –62.10 | –27.67 | –45.92 | –69.38 | –51.27 | Q1 |
| PHE | 490 | –4.58 | –4.48 | –22.90 | –40.32 | –18.07 | Q2 |
| GLN | 493 | –37.20 | –56.08 | –79.60 | –70.51 | –60.85 | Q1 |
| GLY | 496 | –15.54 | –8.74 | –18.72 | –16.80 | –14.95 | Q2 |
| PHE | 497 | –8.86 | 0.00 | –4.68 | –29.10 | –10.66 | Q3 |
| GLN | 498 | –77.24 | –80.38 | –42.34 | 0.00 | –49.99 | Q1 |
| PRO | 499 | 0.00 | 0.00 | 0.00 | –11.64 | –2.91 | Q3 |
| THR | 500 | 0.00 | –66.00 | –92.90 | –122.50 | –70.35 | Q1 |
| ASN | 501 | –60.14 | –61.04 | –61.82 | –70.59 | –63.40 | Q1 |
| GLY | 502 | –24.84 | –35.42 | –39.45 | –40.92 | –35.16 | Q1 |
| VAL | 503 | 0.00 | –5.37 | –5.45 | –5.54 | –4.09 | Q3 |
| TYR | 505 | –30.60 | –23.22 | –20.90 | –40.62 | –28.84 | Q1 |
GBPM scores and average values are reported in kcal/mol.