Table 1. Relative Populations (%) of Three Dominant Regions (αL, αR, PPII + β) Calculated Based on the Backbone (ϕ/ψ) Distributions of Amino Acid Dipeptides and the Comparison between the CAVS Simulations and the Dunbrack Library,76 Which Is Free to Download.
| αL (%) |
αR (%) |
PPII+β (%) |
||||
|---|---|---|---|---|---|---|
| amino acid | CAVS | Dunbrack | CAVS | Dunbrack | CAVS | Dunbrack |
| Ala | 3.1 | 4.4 | 47.3 | 46.2 | 47.1 | 47.7 |
| Arg | 1.2 | 3.7 | 43.2 | 40.7 | 53.9 | 55.2 |
| Asn | 9.2 | 14.2 | 43.8 | 42.1 | 45.1 | 43.4 |
| Asp | 4.3 | 6.6 | 48.9 | 51.6 | 44.5 | 41.1 |
| Cys | 4.5 | 6.7 | 42.7 | 43.4 | 49.9 | 49.6 |
| Gln | 4.2 | 4.7 | 43.3 | 42.4 | 50.1 | 52.0 |
| Glu | 4.7 | 4.5 | 45.2 | 42.9 | 48.2 | 52.2 |
| Gly | 27.1 | 34.5 | 24.1 | 23.2 | 23.6 | 19.8 |
| His | 8.7 | 7.5 | 41.2 | 39.2 | 46.7 | 52.3 |
| Ile | 2.7 | 3.2 | 43.1 | 41.6 | 53.8 | 57.8 |
| Leu | 3.8 | 3.7 | 47.5 | 48.1 | 47.4 | 47.6 |
| Lys | 3.1 | 4.7 | 46.4 | 45.3 | 48.3 | 49.8 |
| Met | 3.2 | 4.0 | 42.6 | 42.9 | 52.3 | 52.8 |
| Phe | 6.4 | 8.0 | 44.4 | 42.5 | 46.3 | 49.2 |
| Pro | 0 | 0 | 20.1 | 23.1 | 79.9 | 76.9 |
| Ser | 2.1 | 2.4 | 46.9 | 46.3 | 49.2 | 50.7 |
| Thr | 2.2 | 0.6 | 48.1 | 50.4 | 47.8 | 48.7 |
| Trp | 2.4 | 6.1 | 49.3 | 51.2 | 47.8 | 42.4 |
| Tyr | 2.3 | 3.6 | 45.2 | 46.3 | 50.9 | 49.9 |
| Val | 1.2 | 0.4 | 39.8 | 37.7 | 57.1 | 61.8 |