Table 1.
Simulation details and nomenclature for the various refinements
| Name | No. of simulations | Simulation notes | Timea | |
|---|---|---|---|---|
| ai5γ_UR | 5 | Unrestrained simulation | 111 | ns |
| ai5γ_DA | 5 | Distance and angle restraints enforced | 20 | ns |
| ai5γ_DAR | 5 | Distance, angle, and RDC restraints enforced | 8 | nsb |
| ai5γ_mDA | 5 | Modified distance and angle restraints enforced | 20 | ns |
| ai5γ_mDAR | 5 | Modified distance, angle and RDC restraints enforced | 8 | nsb |
| PL_UR | 5 | Unrestrained simulation | 92 | ns |
| PL_DA | 5 | Modified distance and angle restraints enforced | 20 | ns |
| PL_DAR | 5 | Distance, angle, and RDC restraints enforced | 8 | nsb |
| PL_mDA | 5 | Modified distance and angle restraints enforced; additional heating step | 23 | ns |
| PL_mDAR | 5 | Modified distance, angle, and RDC restraints enforced | 11 | nsb |
aThe time listed is for the minimum trajectory length of the five models
bDAR simulations started from the final frame of corresponding DA simulation