TABLE 3.
Average Dihedral Angles and Their Standard Deviations (in parentheses), for the Unrestrained Trajectories u1, u2, and u3, and the Dihedrally Restrained Trajectory ra
| crystal structure |
u1 |
u2 |
u3 |
r |
||||||
|---|---|---|---|---|---|---|---|---|---|---|
| i | φi | ωi | φi | ωi | φi | ωi | φi | ωi | φi | ωi |
| 1 | −56.8 | −32.6 | 61.7 (11.7) | −86.8 (13.9) | 53.1 (36.9) | −77.2 (19.1) | 64.1 (10.2) | −83.2 (13.2) | −55.8 (5.3) | −33.2 (4.9) |
| 2 | −51.9 | −25.0 | −56.3 (11.4) | −28.7 (10.4) | −59.6 (10.2) | −17.9 (17.3) | −59.8 (9.6) | −18.9 (14.6) | −51.9 (5.4) | −22.6 (5.2) |
| 3 | −55.7 | −23.8 | −48.9 (10.8) | −35.0 (11.9) | −61.7 (9.5) | −15.7 (11.2) | −61.4 (9.7) | −19.2 (12.4) | −55.6 (5.2) | −28.4 (5.3) |
| 4 | −50.6 | −30.8 | −51.1 (10.4) | −40.0 (8.9) | −51.9 (9.1) | −36.7 (8.3) | −52.4 (9.4) | −37.9 (9.1) | −53.1 (5.3) | −34.8 (5.3) |
| 5 | −50.5 | −35.1 | −55.3 (9.5) | −45.8 (8.2) | −57.0 (8.4) | −28.6 (8.2) | −51.9 (10.1) | −44.7 (8.4) | −54.4 (5.5) | −41.4 (5.3) |
| 6 | −49.1 | −39.3 | −59.5 (9.6) | −38.8 (9.6) | −63.0 (8.9) | −39.6 (9.9) | −58.0 (9.6) | −38.9 (9.3) | −54.5 (5.7) | −40.1 (5.8) |
| 7 | −62.3 | −33.9 | −64.9 (9.4) | −44.0 (8.9) | −64.9 (9.5) | −45.3 (9.2) | −64.8 (9.2) | −44.0 (8.8) | −64.4 (5.7) | −38.4 (5.7) |
| 8 | −62.4 | −58.0 | −60.6 (9.2) | −66.4 (10.7) | −60.6 (9.1) | −65.7 (10.5) | −61.1 (9.1) | −66.2 (10.3) | −63.5 (5.6) | −60.9 (5.2) |
a
The dihedral angles for the peptide crystal structure41 are also listed.