Table 4.
Scoring chart of the 11 oligomeric systems
| Structure | SASA | RMSD | 2D Projection | Energy |
SAXS |
Total Score | ||
|---|---|---|---|---|---|---|---|---|
| P-P vdW | P-W vdW | χ2 Value | χ2 Value Fluctuation | |||||
| Hexamer | 2 | 8 | 3 | 5 | 5 | 7 | 4 | 4.9 |
| Heptamer | 1 | 4 | 1 | 1 | 1 | 3 | 2 | 1.9 |
| Octamer | 7 | 10 | 6 | 6 | 3 | 11 | 10 | 7.6 |
| AA6_3ud | 10 | 11 | 11 | 8 | 9 | 10 | 11 | 10 |
| AA7_1ud | 4 | 5 | 10 | 2 | 2 | 6 | 7 | 5.1 |
| AA8_4udp | 6 | 3 | 5 | 3 | 8 | 5 | 6 | 5.1 |
| AA8_4uds | 5 | 2 | 8 | 4 | 7 | 4 | 3 | 4.7 |
| AA6_FAout | 11 | 9 | 2 | 10 | 11 | 2 | 8 | 7.6 |
| AA7_FAout | 8 | 7 | 9 | 7 | 4 | 9 | 9 | 7.6 |
| AA8_FAout | 9 | 1 | 4 | 9 | 10 | 1 | 5 | 5.6 |
| AA7_glp1 | 3 | 6 | 7 | 11 | 6 | 8 | 1 | 6.0 |
Each system is evaluated and compared to each of the others in these categories: lowest and most stable SASA, lowest and most stable RMSD, most stable two-dimensional (2D) projection and elliptical shape, lowest P-P vdW energy, highest P-W vdW energy, lowest discrepancy from measured SAXS curve taken for the end structure, and lowest mean and standard deviation of the discrepancy throughout the simulation (data taken from Fig. 11). The SASA, RMSD, and 2D projection plots are inspected visually; 1 is the best score and 11 is the worst. The total score is normalized.