Table 12. Partial charges on the Rieske structure for the Cys residues.
The numbering for the Cys residues corresponds to the structure of oxygenase (PDB 1WW9 and 2DE5–7).
| ff label | Cys 69 | Cys 90 | Amber94 | ||
|---|---|---|---|---|---|
| Oxidized | reduced | oxidized | reduced | ||
| CB | 0.130 | 0.201 | 0.153 | 0.344 | −0.241 |
| HB2 | −0.001 | −0.027 | −0.020 | −0.088 | 0.112 |
| HB3 | 0.012 | −0.013 | −0.011 | −0.079 | 0.112 |
| SG | −0.569 | −0.677 | −0.632 | −0.820 | −0.884 |
The parameters for the Amber94 partial charges (benchmarks) for HID and HIE are shown in the last column for additional comparison. Results for the reduced structure are similar for total multiplicity of the complex (S = 4 and S = 6, and ROC with Fe2+).