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Comparison of the H-bond donor-acceptor distances of Arg52 between the crystal structure (10) and the QM/MM optimized geometry with protonated /deprotonated Arg52 (in Å)
| Crystal | QM/MM (protein) | ||
| X-ray | Protonated | Deprotonated | |
| Arg52-Thr50 (Nη1-OCO) | 2.93 | 3.14 | 3.78 |
| Arg52-Tyr98 (Nη2-OCO) | 2.98 | 2.99 | 3.31 |
| Rmsd | — | 0.143 | 0.349 |
OCO = backbone carbonyl O atom. Rmsd of the optimized side chain heavy atoms of Arg52 with respect to those of the crystal structure. —; not applicable.
