TABLE 1.
Comparison of Ensemble Averaged Structural Properties of the Peptide in the Three Simulations, Averaged over the Entire Sequencea
| Property | DPC | W11A | SDS |
|---|---|---|---|
| 〈order parameter (φ)〉 | 0.986 | 0.982 | 0.983 |
| 〈order parameter (ψ)〉 | 0.889 | 0.760 | 0.754 |
| 〈RMSD from NMR structure〉 (Å) | 3.912 | 4.029 | 3.532 |
| 〈backbone RMSF〉: entire sequence (Å) | 1.03 | 1.13 | 1.51 |
| 〈backbone RMSF〉: residues 1–5 (Å) | 1.09 | 0.92 | 1.38 |
| 〈backbone RMSF〉: residues 8–13 (Å) | 1.11 | 1.48 | 1.73 |
| 〈fluctation in orientation of W4, W6, W8, and W9〉 | 13.50 | 29.75 | 34.75 |
a
Order parameters were averaged over residues 2–12.