TABLE 6.
CO tilt angles from simulations of native gA and SS- and RR-linked channels
| Peptide | Native | SS | RR | RR-1 | RR-2 | RR-3 | RR-4 |
|---|---|---|---|---|---|---|---|
| 15 | −31 (14) | −27 (13) | −29 (13) | −29 (13) | −29 (13) | −29 (13) | −31 (13) |
| 14 | 10 (9) | 11 (8) | 11 (8) | 10 (8) | 10 (8) | 11 (8) | 12 (8) |
| 13 | −3 (8) | −1 (8) | −3 (9) | −2 (9) | −4 (9) | −4 (9) | −3 (9) |
| 12 | 18 (8) | 18 (8) | 18 (8) | 19 (8) | 18 (8) | 17 (8) | 19 (8) |
| 11 | −4 (12) | −4 (12) | −3 (11) | −3 (12) | −4 (11) | −4 (11) | −1 (11) |
| 10 | 13 (10) | 13 (10) | 12 (10) | 12 (10) | 11 (10) | 12 (10) | 12 (10) |
| 9 | 15 (10) | 17 (9) | 18 (9) | 17 (9) | 17 (9) | 18 (9) | 18 (9) |
| 8 | −6 (11) | −12 (8) | −12 (9) | −11 (9) | −12 (9) | −13 (9) | −11 (10) |
| 7 | 9 (9) | 5 (7) | 6 (8) | 3 (8) | 7 (8) | 8 (8) | 5 (9) |
| 6 | −1 (8) | 0 (8) | 3 (10) | −4 (8) | 7 (8) | 7 (8) | −4 (8) |
| 5 | 12 (13) | 9 (9) | 10 (10) | 11 (8) | 13 (9) | 9 (11) | 3 (8) |
| 4 | −13 (8) | −12 (8) | −14 (8) | −14 (8) | −16 (8) | −13 (8) | −13 (8) |
| 3 | −12 (11) | −16 (8) | −15 (8) | −15 (8) | −15 (8) | −14 (9) | −15 (9) |
| 2 | 13 (15) | 19 (11) | 17 (12) | 14 (12) | 19 (11) | 19 (13) | 13 (13) |
| 1 | −22 (12) | −19 (13) | −13 (14) | −13 (12) | −9 (14) | −15 (14) | −13 (13) |
| 0 | −5 (14) | 6 (11) | −3 (27) | 26 (15) | −20 (9) | −25 (10) | 25 (15) |
| 0′ | −5 (14) | 1 (10) | 0 (28) | −26 (10) | −20 (9) | 27 (15) | 27 (14) |
| 1′ | −22 (12) | −21 (12) | −13 (13) | −15 (14) | −10 (14) | −14 (12) | −13 (13) |
| 2′ | 13 (15) | 18 (12) | 17 (12) | 19 (12) | 20 (11) | 15 (12) | 14 (13) |
| 3′ | −12 (11) | −15 (8) | −15 (8) | −15 (8) | −16 (7) | −15 (8) | −15 (8) |
| 4′ | −12 (8) | −13 (8) | −15 (8) | −14 (8) | −17 (7) | −15 (8) | −14 (7) |
| 5′ | 12 (13) | 9 (10) | 11 (10) | 10 (12) | 13 (9) | 12 (8) | 4 (8) |
| 6′ | 0 (8) | 2 (8) | 1 (11) | 7 (9) | 7 (8) | −6 (8) | −6 (8) |
| 7′ | 9 (9) | 9 (8) | 5 (8) | 8 (8) | 6 (8) | 3 (8) | 3 (8) |
| 8′ | −6 (10) | −10 (9) | −11 (9) | −12 (9) | −12 (8) | −11 (9) | −11 (9) |
| 9′ | 15 (10) | 16 (9) | 18 (9) | 18 (9) | 18 (9) | 18 (9) | 18 (9) |
| 10′ | 12 (10) | 12 (10) | 12 (10) | 12 (10) | 12 (10) | 13 (10) | 12 (10) |
| 11′ | −4 (12) | −3 (12) | −6 (12) | −6 (12) | −5 (11) | −6 (12) | −5 (12) |
| 12′ | 17 (8) | 17 (8) | 19 (8) | 18 (8) | 18 (8) | 20 (8) | 20 (8) |
| 13′ | −2 (8) | −3 (9) | −3 (9) | −4 (8) | −4 (8) | −2 (8) | −1 (8) |
| 14′ | 10 (9) | 10 (8) | 10 (8) | 10 (8) | 10 (8) | 10 (8) | 10 (8) |
| 15′ | −30 (14) | −27 (13) | −28 (12) | −28 (12) | −28 (12) | −28 (12) | −29 (13) |
Averages, in degrees, computed from the same set of simulations as in Table 5. Standard deviations are indicated in parentheses. CO tilt angles are calculated as the angle between the peptide plane of N–C(=O)−Cα and the axis of the channel (z-axis) and are defined as positive if the bond is pointing into the lumen. The CO tilt angles of RR dimer conformers 1–4 are listed in the last four columns. Significant differences are highlighted.