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Occupancy of hydrogen bonds between Q759/S328 and the ligand during MD simulation.
| System | Acceptor | Donor | Ave Distance (Å) | Ave Angle (°) | Occupancy (%) |
|---|---|---|---|---|---|
| PARP-1 | NMS-P118O28 | H862CA-HA | 3.50 | 144.92 | 54.31 |
| NMS-P118F27 | Q759CB-HB3 | 3.08 | 126.79 | 77.93 | |
| NMS-P118F26 | Q759CA-HA | 3.68 | 134.10 | 27.08 | |
| PARP-2 | NMS-P118O28 | H428CA-HA | 3.55 | 147.82 | 44.14 |
| NMS-P118F27 | S328CB-HB2 | 4.77 | 104.31 | 10.53 | |
| NMS-P118F27 | S328CA-HA | 3.91 | 123.98 | 25.61 |
