Table 2.
The average of various properties during the last 10 ns of simulation and differences between the wild type and the mutated tobacco etch virus protease at 300 K.
| Proteins | Radius of gyration (nm) |
|---|---|
| N23F | 1.70 ± 0.008 |
| N23L | 1.69 ± 0.002 |
| Q74L | 1.68 ± 0.007 |
| Q74V | 1.68 ± 0.009 |
| Q74I | 1.67 ± 0.009 |
| WT | 1.66 ± 0.007 |
| Protein-solvent hydrogen bonds | |
| N23F | 452.3 ± 13.3 |
| N23L | 445.2 ± 14.6 |
| Q74V | 443.0 ± 13.2 |
| Q74L | 434.9 ± 12.9 |
| Q74I | 433.4 ± 13.6 |
| WT | 429.2 ± 13.7 |
| Intra-molecular hydrogen bonds | |
| Q74L | 171.0 ± 7.0 |
| N23L | 166.8 ± 7.4 |
| Q74I | 166.7 ± 7.4 |
| Q74V | 163.8 ± 6.8 |
| N23F | 162.8 ± 7.5 |
| WT | 171.6 ± 7.6 |
| Total SASA (nm2) | |
| Q74L | 118.8 ± 1.88 |
| Q74V | 118.5 ± 2.28 |
| N23F | 118.2 ± 2.45 |
| N23L | 118.1 ± 3.64 |
| Q74I | 115.0 ± 2.15 |
| WT | 116.7 ± 2.12 |
| Active site SASA (nm2 ) | |
| Q74V | 4.95 ± 0.10 |
| Q74L | 5.00 ± 0.17 |
| N23L | 5.52 ± 0.13 |
| N23F | 5.55 ± 0.22 |
| Q74I | 5.69 ± 0.15 |
| WT | 4.96 ± 0.17 |