Table 1. Root-mean-square deviation and folding time of triple helices starting from 10 different start structures.
| simulation | wild-type[b] Å (ns) | weak restraints | G7aA Å (ns) | G7aT Å (ns) | G7abcA Å (ns) | G7abcT Å (ns) |
|---|---|---|---|---|---|---|
| 1 | 1.4 (44) | 14.7 (-) | 1.6 (879) | 5.9 (-) | 3.9 (398) | 4.8 (677) |
| 2 | 2.5 (960) | 10.1 (-) | 6.8 (-) | 3.0 (475) | 10.8 (-) | 15.4 (-) |
| 3 | 1.6 (319) | 1.6 (706) | 7.6 (-) | 5.0 (-) | 10.4 (-) | 9.2 (-) |
| 4 | 1.4 (138) | 2.5 (139) | 9.4 (-) | 2.9 (280) | 3.9 (907) | 4.8 (-) |
| 5 | 1.5 (96) | 11.2 (-) | 2.4 (769) | 2.9 (494) | 8.4 (-) | 18.7 (-) |
| 6 | 1.4 (357) | 9.0 (-) | 13.3 (-) | 1.9 (992) | 4.2 (83) | 6.2 (-) |
| 7 | 1.7 (331) | 7.9 (-) | 4.6 (-) | 9.8 (-) | 4.4 (555) | 13.9 (-) |
| 8 | 7.8 (-) | 13.3 (-) | 11.8 (-) | 1.7 (494) | 8.6 (-) | 5.1 (-) |
| 9 | 1.4 (95) | 1.9 (89) | 2.0 (905) | 3.1 (428) | 3.7 (837) | 14.1 (-) |
| 10 | 1.6 (45) | 1.7 (390) | 2.7 (635) | 6.2 (-) | 4.0 (540) | 9.1 (-) |
[a] N indicates the starting structure or simulation number.
[b] Each column corresponds to the wild type or mutated collagen sequence; G7aA means mutation only in chain A, G7abcA: mutation in every chain; RMSD is given in Å vs. native triple helix structure for the finally sampled frame (at 1 μs). In brackets the time (in ns) is given, after which the peptide was (first) completely folded.