Table 1. Histidine protonation states in hemoglobin as used in simulations by the present authors (Zheng et al., 2013; El Hage et al., 2018), and the histidine protonation states in the files that were supplied to us by the authors of the comment (originally from Kovalevsky et al., 2010).
| Zheng et al., 2013; El Hage et al., 2018 | Kovalevsky et al., 2010 | Zheng et al., 2013; El Hage et al., 2018 | Kovalevsky et al., 2010 | ||||
|---|---|---|---|---|---|---|---|
| Res. | Chain A/C | Chain A | Chain C | Res. | Chain B/D | Chain B | Chain D |
| 20 | HSE | HSP | HSE | 2 | HSE | HSE | HSE |
| 45 | HSE | HSE | HSE | 63 | HSE | HSP | HSE |
| 50 | HSD | HSD | HSP | 77 | HSE | HSE | HSE |
| 58 | HSE | HSP | HSE | 92 | HSD-Fe | HSD-Fe | HSD-Fe |
| 72 | HSD | HSP | HSP | 97 | HSE | HSP | HSP |
| 87 | HSD-Fe | HSD -Fe | HSD-Fe | 116 | HSE | HSP | HSP |
| 89 | HSE | HSE | HSP | 117 | HSE | HSE | HSE |
| 103 | HSE | HSP | HSP | 143 | HSE | HSE | HSP |
| 112 | HSE | HSP | HSP | 146 | HSP | HSP | HSP |
| 122 | HSE | HSE | HSE | ||||