Table 5.
Percent distribution of the φ versus ψ states sampled by the glycosidic linkages during of 6 and 7 during the MD simulations performed with each conformation of IdoA.
| Tetrasaccharide | Conformation | Linkage | Exo | Anti-exo | Anti-ψ | Anti-φ |
|---|---|---|---|---|---|---|
| 6 | 1C4 | C–D | 97.6 | 2.2 | 0.1 | 0.1 |
| D–E | 99.0 | 1.0 | 0.0 | 0.0 | ||
| E–F | 92.4 | 2.2 | 5.4 | 0.0 | ||
| 2SO | C–D | 97.2 | 1.9 | 0.0 | 0.9 | |
| D–E | 99.3 | 0.7 | 0.1 | 0.0 | ||
| E–F | 97.5 | 2.5 | 0.0 | 0.0 | ||
| 4C1 | C–D | 95.9 | 2.5 | 1.7 | 0.0 | |
| D–E | 99.3 | 0.7 | 0.0 | 0.0 | ||
| E–F | 94.8 | 2.1 | 3.1 | 0.0 | ||
| 7 | 1C4 | C–D | 87.3 | 4.1 | 6.3 | 2.3 |
| D–E | 94.7 | 5.3 | 0.0 | 0.0 | ||
| E–F | 87.9 | 3.9 | 8.2 | 0.0 | ||
| 2SO | C–D | 95.0 | 4.5 | 0.5 | 0.0 | |
| D–E | 92.6 | 0.4 | 7.1 | 0.0 | ||
| E–F | 88.1 | 4.5 | 7.4 | 0.0 | ||
| 4C1 | C–D | 94.8 | 4.4 | 0.5 | 0.2 | |
| D–E | 98.9 | 1.1 | 0.0 | 0.0 | ||
| E–F | 87.9 | 3.3 | 8.8 | 0.0 |