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MD simulations performed in this work
| MD simulation | Redox and protonation state of BNC | Specific protonation in channel |
|---|---|---|
| 1 | Fe(IV)=O/CuB(II)-OH/Tyr-237-O− | all channel residues protonated (except Tyr-237) |
| 2 | Fe(IV)=O/CuB(II)-OH/Tyr-237-OH | all channel residues protonated |
| 3 | Fe(IV)=O/CuB(II)-OH/Tyr-237-O− | deprotonated Tyr-244 |
| 4 | Fe(IV)=O/CuB(II)-OH/Tyr-237-OH | deprotonated Tyr-244 |
| 5 | Fe(IV)=O/CuB(II)-OH/Tyr-237-O− | deprotonated Glu-15B |
| 6 | Fe(IV)=O/CuB(II)-OH/Tyr-237-OH | deprotonated Glu-15B |
