Table 4. pKa calculations performed by PROPKA 3.5.0.
| Residue | pKa with TBZ | pKa without TBZ | Model pKa |
|---|---|---|---|
| D33 | 5.48 | 5.43 | 3.8 |
| D121 | 4.46 | 4.46 | 3.8 |
| D123 | 4.75 | 4.75 | 3.8 |
| D213 | 3.23 | 3.23 | 3.8 |
| D214 | 4.95 | 4.95 | 3.8 |
| D262 | 6.44 | 6.44 | 3.8 |
| D291 | 4.44 | 4.44 | 3.8 |
| D399 | 7.64 | 7.56 | 3.8 |
| D411 | 2.74 | 2.74 | 3.8 |
| D426 | 6.38 | 6.35 | 3.8 |
| D460 | 8.19 | 8.07 | 3.8 |
| E120 | 3.06 | 3.06 | 4.5 |
| E127 | 4.77 | 4.77 | 4.5 |
| E215 | 4.27 | 4.27 | 4.5 |
| E216 | 3.91 | 3.91 | 4.5 |
| E244 | 4.52 | 4.52 | 4.5 |
| E278 | 4.22 | 4.22 | 4.5 |
| E312 | 6.71 | 7.46 | 4.5 |
| E321 | 4.53 | 4.53 | 4.5 |
| K138 | 9.86 | 10.04 | 10.5 |
| R189 | 9.10 | 10.02 | 12.5 |
| TBZ | 8.57 | 10 |
The cryo-EM structure (with or without TBZ) was used for pKa calculations using PROPKA 3.5.0. Key residues of interest are written in boldface.