Table 3.
Average inter-atomic distances between amino acids involved in a face-to-face interaction (L16-I26, N14-S28 and L12-V32), as calculated from the 200 ns trajectories. Results are listed for the single layer models of amylin wild type, mutants and cross-seeded decamers. The listed values are averages over three independent trajectories, s and are calculated using all ten strands.
| Average Cα -Cα distances | Runs | Models of amylin, mutants and hetero-assembly decameric oligomers | ||||||
|---|---|---|---|---|---|---|---|---|
| WT | F15L | F23L | Y37L | WT-F15L | WT-F23L | WT-Y37L | ||
| <L16-I26> | 1 | 9.21±0.6 | 9.14±0.3 | 9.03±0.3 | 9.51±1.0 | 9.12±0.4 | 9.09±0.3 | 9.09±0.4 |
| 2 | 9.43±0.8 | 9.34±0.8 | 9.08±0.4 | 9.10±0.5 | 9.49±1.2 | 9.38±0.9 | 9.56±1.1 | |
| 3 | 9.10±0.4 | 9.33±0.6 | 9.92±1.7 | 9.05±0.4 | 8.98±0.2 | 9.22±0.7 | 9.45±1.0 | |
| Mean±SD* | 9.25±0.2 | 9.27±0.1 | 9.34±0.5 | 9.22±0.2 | 9.20±0.3 | 9.23±0.1 | 9.37±0.2 | |
| <N14-S28> | 1 | 8.42±1.5 | 8.43±0.3 | 7.97±0.4 | 9.36±1.4 | 8.42±0.4 | 8.98±1.0 | 8.48±0.4 |
| 2 | 8.74±1.1 | 8.74±1.0 | 8.12±1.2 | 8.68±0.7 | 9.26±1.7 | 9.21±1.2 | 8.76±1.7 | |
| 3 | 8.44±1.2 | 8.89±0.9 | 9.44±1.7 | 8.33±0.4 | 7.67±0.4 | 9.19±0.9 | 9.18±1.7 | |
| Mean±SD* | 8.53±0.2 | 8.69±0.2 | 8.51±0.8 | 8.79±0.5 | 8.45±0.8 | 9.13±0.1 | 8.81±0.4 | |
| <L12-V32> | 1 | 9.12±0.4 | 9.53±0.2 | 8.87±0.4 | 8.89±0.3 | 8.75±0.3 | 8.80±0.4 | 9.23±0.1 |
| 2 | 8.98±0.3 | 8.76±0.4 | 9.27±0.4 | 8.90±0.5 | 9.11±0.3 | 8.75±0.3 | 9.18±0.5 | |
| 3 | 8.98±0.3 | 8.72±0.4 | 8.91±0.5 | 9.44±0.2 | 9.25±0.3 | 8.87±0.2 | 9.01±0.2 | |
| Mean±SD* | 9.02±0.1 | 9.00±0.5 | 9.02±0.2 | 9.08±0.3 | 9.04±0.3 | 8.81±0.1 | 9.14±0.1 | |
*
Mean values and standard deviation (SD) are calculated from the three values obtained by averaging over the 200 ns of each of the three independent runs of each model.