Table 3.
Structural analysisa of the top clusters for the m7 and m8 tetrapeptides obtained from the analysis of the last 200 ns of the aMD simulations.
 | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| c# | pop% | ϕ1 | ψ1 | ϕ2 | θ2 | ψ2 | ϕ3 | ψ3 | ϕ4 | θ4 | ψ4 |
| m7 | |||||||||||
| 0 | 45.6 | 57.7 ± 128.8 | −32.5 ± 118.9 | −100.8 ± 131.5 | 175.9 ± 8.4 | 120.1 ± 16.0 | −160.6 ± 22.2 | 164.5 ± 17.5 | −113.0 ± 20.5 | −174.6 ± 12.2 | 131.2 ± 23.0 |
| 1 | 35.0 | −79.0 ± 44.4 | 96.8 ± 57.7 | −106.3 ± 27.9 | 163.4 ± 13.9 | 77.6 ± 47.0 | −58.4 ± 27.8 | 81.6 ± 38.7 | −93.0 ± 38.7 | −163.6 ± 23.4 | 104.6 ± 30.8 |
| m8 | |||||||||||
| 0 | 87.7 | −112.3 ± 41.2 | −1.5 ± 73.4 | 112.2 ± 23.1 | −175.7 ± 9.5 | −121.4 ± 28.3 | −57.6 ± 52.3 | 102.5 ± 71.9 | 128.1 ± 26.0 | −179.9 ± 11.3 | −119.8 ± 58.7 |
| 1 | 9.1 | −71.3 ± 34.0 | 150.7 ± 84.6 | 107.1 ± 21.5 | −177.8 ± 10.1 | −153.2 ± 15.5 | −166.9 ± 20.0 | 174.6 ± 20.1 | 115.9 ± 38.0 | 170.5 ± 17.9 | −98.7 ± 41.0 |
a
Dihedrals are measured on the non-minimized most representative conformation of each cluster. Intervals are the mean deviations of the whole cluster population from the centroid.