TABLE 2.
RMSDs for simulations
| No ion
|
Na+
|
K+
|
Rb+
|
Cs+
|
||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Structural element | Cα | All | Cα | All | Cα | All | Cα | All | Cα | All |
| Configuration 1 | ||||||||||
| Tetramer | 1.9 | 2.1 | 1.7 | 2.1 | 1.5 | 1.9 | 1.7 | 2.1 | 1.7 | 2.1 |
| M1 | 1.1 | 1.5 | 1.4 | 1.9 | 1.0 | 1.5 | 1.4 | 1.9 | 1.0 | 1.4 |
| M2 | 0.9 | 1.5 | 1.0 | 1.2 | 0.9 | 1.2 | 0.8 | 1.1 | 0.9 | 1.3 |
| P-helix | 0.9 | 1.6 | 0.9 | 1.3 | 0.9 | 1.2 | 0.8 | 1.1 | 0.8 | 1.3 |
| Filter | 1.5 | 1.7 | 0.9 | 1.4 | 0.6 | 1.0 | 0.6 | 1.0 | 1.2 | 1.3 |
| Configuration 2 | ||||||||||
| Tetramer | 1.9 | 2.1 | 1.8 | 2.1 | 1.7 | 2.2 | 1.7 | 2.0 | 1.7 | 2.0 |
| M1 | 1.1 | 1.5 | 1.5 | 1.9 | 0.9 | 1.4 | 1.3 | 1.5 | 1.3 | 1.5 |
| M2 | 0.9 | 1.5 | 1.1 | 1.6 | 0.8 | 1.3 | 0.9 | 1.3 | 0.9 | 1.3 |
| P-helix | 0.9 | 1.6 | 0.9 | 1.4 | 0.8 | 1.3 | 1.0 | 1.5 | 1.0 | 1.5 |
| Filter | 1.5 | 1.7 | 0.9 | 1.2 | 0.5 | 1.0 | 0.8 | 1.1 | 0.8 | 1.0 |
| Configuration 3 | ||||||||||
| Tetramer | 1.9 | 2.1 | 1.5 | 1.9 | 1.6 | 1.9 | 1.6 | 2.1 | 1.6 | 2.1 |
| M1 | 1.1 | 1.5 | 1.1 | 1.5 | 0.9 | 1.5 | 1.3 | 1.6 | 1.2 | 1.6 |
| M2 | 0.9 | 1.5 | 0.8 | 1.2 | 0.9 | 1.4 | 0.9 | 1.2 | 1.0 | 1.2 |
| P-helix | 0.9 | 1.6 | 0.8 | 1.2 | 0.8 | 1.4 | 0.9 | 1.2 | 1.0 | 1.2 |
| Filter | 1.5 | 1.7 | 0.9 | 1.3 | 0.6 | 1.0 | 0.8 | 1.1 | 0.9 | 1.2 |
The RMSD at 2 ns (i.e., while ions remain in the filter; see text) of all atoms and the Cα atoms (Å) of the full tetramer, the outer helix (M1), the inner helix (M2), the pore helix (P), and the selectivity filter (Filter) from their starting structure from the initial model with the ions arranged in each of the three configurations.