Table II.
Parameter | sCT(8–32)
|
YGG-3V
|
||||||
---|---|---|---|---|---|---|---|---|
Model I
|
Model II
|
Model I
|
Model II
|
|||||
0% HIFP | 20% HIFP | 0% HIFP | 20% HIFP | 0% HIFP | 20% HIFP | 0% HIFP | 20% HIFP | |
Vh | −2.84 | −3.16 | −2.84 | −2.20 | −3.04 | −3.37 | −2.87 | −2.24 |
δh | −0.0212 | −1.19 | 0.763 | 0.552 | 0.0541 | −1.11 | 0.731 | 0.520 |
Va | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
δa | 1.39 | 1.39 | 2.25 | 2.25 | 1.67 | 1.67 | 2.24 | 2.24 |
Vc | −0.579 | 2.00 | 1.14 | 1.51 | 0.597 | 2.02 | 1.08 | 1.46 |
δc | 3.19 | 2.69 | 4.10 | 3.08 | 3.52 | 3.01 | 4.10 | 3.07 |
Uccc | ∞ | ∞ | 0 | 0 | ∞ | ∞ | 0 | 0 |
γccc | — | — | 2.92 | 2.92 | — | — | 2.92 | 2.92 |
Ucac | ∞ | ∞ | −2.34 | −2.34 | ∞ | ∞ | −2.34 | −2.34 |
γcac | — | — | 2.76 | 2.76 | — | — | 2.76 | 2.76 |
Uaca | ∞ | ∞ | −2.83 | −2.83 | ∞ | ∞ | −2.83 | −2.83 |
γaca | — | — | 2.15 | 2.15 | — | — | 2.15 | 2.15 |
Uaaa | −4.64 | −4.64 | −4.64 | −4.64 | −4.64 | −4.64 | −4.64 | −4.64 |
γaaa | 2 | 2 | 2 | 2 | 2 | 2 | 2 | 2 |
Uo | −3.63 | −3.32 | −3.27 | −3.21 | −3.63 | −3.32 | −3.27 | −33.21 |
The parameter Va is fixed to zero as an arbitrary energy reference. The parameters δa, Uo, Uxyz, γxyz are fixed to the values given in the table, independent of HFIP concentration. The value of ∞ for Uxyz indicates that such a H-bond is not allowed to form, and dashes are used for γxyz whenever the H-bond is disallowed. In each model, all slope parameters are constrained to be the same for both polypeptides.