Table 3.
Observed versus calculated pKa values for buried charge mutants of ∆+PHS where mutations were modeled.
| Mutation | Experimental pKa27 |
Calculated pKa |
Error (CPHMD) | Error (Null Model) |
RMSD (Å) |
|---|---|---|---|---|---|
| L125E | 9.1 | 6.8 | −2.3 | −5.0 | 1.2716 |
| L103E | 8.9 | 7.4 | −1.6 | −4.8 | 1.3857 |
| L36E | 8.7 | 7.1 | −1.6 | −4.6 | 1.2542 |
| V66E | 8.5 | 6.4 | −2.1 | −4.4 | 1.2862 |
| V99E | 8.4 | 7.2 | −1.2 | −4.3 | 1.2762 |
| V39E | 8.2 | 4.6 | −3.7 | −4.1 | 1.4638 |
| A109E | 7.9 | 4.4 | −3.5 | −3.8 | 1.3753 |
| V74E | 7.8 | 8.4 | 0.6 | −3.7 | 1.2469 |
| A58E | 7.7 | 5.2 | −2.5 | −3.6 | 1.3959 |
| T62E | 7.7 | 6.9 | −0.8 | −3.6 | 1.2945 |
| N100E | 7.6 | 5.8 | −1.8 | −3.5 | 1.3650 |
| F34E | 7.3 | 7.3 | 0.0 | −3.2 | 1.1966 |
| V23E | 7.1 | 7.0 | −0.1 | −3.0 | 1.2704 |
| A132E | 7.0 | 6.5 | −0.5 | −2.9 | 1.3416 |
| L38E | 6.8 | 6.3 | −0.5 | −2.7 | 1.1974 |
| T41E | 6.8 | 6.5 | −0.3 | −2.7 | 1.3341 |
| A90E | 6.4 | 6.7 | 0.3 | −2.3 | 1.4063 |
| L37E | 5.2 | 6.2 | 1.0 | −1.1 | 1.1912 |
| G20E | 4.5 | 5.5 | 1.0 | −0.4 | 1.3533 |
| N118E | 4.5 | 2.5 | −2.0 | −0.4 | 1.2462 |