Table 1.
Name | Type | Residues | Channel | Atoms | Time |
---|---|---|---|---|---|
5A | Comp. | 1–164 | 5 Å cyl. | 23,232 | 10 ns |
5B | Comp. | 165–329 | 5 Å cyl. | 23,142 | 10 ns |
5C | Comp. | 330–494 | 5 Å cyl. | 24,988 | 10 ns |
7A | Comp. | 1–164 | 7 Å cyl. | 31,811 | 10 ns |
7B | Comp. | 165–329 | 7 Å cyl. | 32,721 | 10 ns |
7C | Comp. | 330–494 | 7 Å cyl. | 33,800 | 10 ns |
9A | Comp. | 1–164 | 9 Å cyl. | 34,186 | 10 ns |
9B | Comp. | 165–329 | 9 Å cyl. | 32,077 | 10 ns |
9C | Comp. | 330–494 | 9 Å cyl. | 31,787 | 10 ns |
CD0 | Trans. | 1–100 | CD0 | 69,664 | 52 ns |
Equil. | Equil. | 1–164 | 60 cyls. | 2445 | 447 ns |
The first nine (Comp.) are simulations of unfolded flagellin being compressed in a cylinder (cyl.). The 10th simulation (Trans.) models flagellin translocation through the flagellum channel. The Equil. group of 60 simulations equilibrate flagellin segment A in cylinders of different geometries; these simulations employed an implicit solvent description.