Table 2. Average distance-based RMSD values between the bound-state conformation and the MD structures.
System | C α (Å) ± sdev | Backbonea (Å) ± sdev | All-atom (Å) ± sdev |
16-mer ProTα peptide | 1.17 ± 0.48 | 1.13 ± 0.40 | 2.47 ± 0.62 |
9-mer Neh2 peptide | 1.02 ± 0.66 | 1.03 ± 0.59 | 1.73 ± 0.68 |
Full-length ProTαb | 0.34 ± 0.12 | 0.44 ± 0.12 | 1.82 ± 0.25 |
32-mer Neh2 peptideb | 0.18 ± 0.08 | 0.26 ± 0.07 | 0.85 ± 0.12 |
Backbone atoms include N, C α and C.
The last 0.1 µs of the trajectory was used in the RMSD calculations.