Table 2.
Conformational free energy changes calculated via deactivated morphing for a transition from the state shown on top to the state shown at left
| State-state free energy differences (kcal/mol) | ||||
|---|---|---|---|---|
| State | sheet | helixL | helixU | helixV |
| sheet | ||||
| 2.0 | — | 7.28 ± 1.84 | 1.37 ± 1.65 | 0.08 ± 1.59 |
| 3.0 | — | 7.99 ± 1.84 | 3.75 ± 1.64 | 2.53 ± 1.37 |
| 4.0 | — | 8.07 ± 1.90 | 4.59 ± 1.67 | 4.37 ± 1.20 |
| helixL | ||||
| 2.0 | −7.28 ± 1.84 | — | −5.76 ± 1.73 | −6.76 ± 1.26 |
| 3.0 | −7.99 ± 1.84 | — | −4.08 ± 2.00 | −5.02 ± 1.13 |
| 4.0 | −8.07 ± 1.90 | — | −3.33 ± 2.16 | −3.26 ± 1.16 |
| helixU | ||||
| 2.0 | −1.37 ± 1.65 | 5.76 ± 1.73 | — | −1.65 ± 1.26 |
| 3.0 | −3.75 ± 1.64 | 4.08 ± 2.00 | — | −1.59 ± 1.18 |
| 4.0 | −4.59 ± 1.67 | 3.33 ± 2.16 | — | −0.58 ± 1.31 |
| helixV | ||||
| 2.0 | −0.08 ± 1.59 | 6.76 ± 1.25 | 1.65 ± 1.26 | — |
| 3.0 | −2.53 ± 1.37 | 5.02 ± 1.13 | 1.59 ± 1.18 | — |
| 4.0 | −4.37 ± 1.20 | 3.26 ± 1.16 | 0.58 ± 1.31 | — |
The numbering included with the destination states refers to the cutoff (in Å) used to define the unrestrained ensembles at both endpoints.