Table 1.
Details of the simulation systems
| Simulations |
Number of β-hairpin copies per sheet |
All backbone RMSD (Å) |
β-hairpin RMSD (Å) |
Time (ns) |
|---|---|---|---|---|
| PSAMs with end-capped proteins | ||||
| 2AF5 | 2 | 5.5 ± 0.9 | 1.5 ± 0.2 | 40 |
| 2FKG | 3 | 6.0 ± 0.7 | 1.8 ± 0.2 | 40 |
| 2HKD | 3 | 5.7 ± 0.6 | 1.9 ± 0.3 | 40 |
| 2FKJ | 5 | 4.7 ± 0.3 | 2.5 ± 0.2 | 40 |
| PSAMs without end-capped proteins | ||||
| Single-layer sheet | 5 | 5.1 ± 0.3 | 20 | |
| Single-layer sheet | 10 | 10.7± 0.3 | 20 | |
| Two-layer sheet | 5 | 4.1 ± 0.3 | 20 | |
| Three-layer sheet | 5 | 5.9 ± 0.2 | 20 | |
| Four-layer sheet | 5 | 7.3 ± 0.5 | 20 | |
| Four-layer sheet, Phe→Ala | 5 | 7.3 ± 0.2 | 20 | |
| Four-layer sheet, Lys→Tyr | 5 | 6.5 ± 0.4 | 20 | |
RMSDs are averaged from the last 10 ns.