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Parameters used in Monte Carlo simulations to refine backbone hydrogen bonding network. Equilibrium Cα distances (r0) and the deviation (σ0) are used in guiding the Cα movements as described in Eqs. (7) and (8). “HB” indicates that for the hydrogen-bonded atoms and “Local” for the distance of i to i±2th residues.
| Secondary structures | HB | Local | ||
|---|---|---|---|---|
| r0 (Å) | σ0 (Å) | r0 (Å) | σ0 (Å) | |
| Alpha-helix | 6.15 | 0.53 | 5.55 | 0.55 |
| Parallel beta-sheet | 6.20 | 0.50 | 6.60 | 0.80 |
| Anti-parallel beta-sheet | 5.20 | 0.60 | 6.60 | 0.80 |
