Table 3. Occupation of hydrogen bonds between argininamide (ARM) and G26 and between ARM and the phosphate oxygens of U23 and A22 during the simulations.
| Structure 8 | Structure 1 | Structure 15 | Present in structure | |
|---|---|---|---|---|
| ARM NH2–G26 N7 | 94.1% | 100.0% | 92.6% | 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 17, 18, 19, 20 |
| ARM NH2–G26 O6 | 92.1% | 51.8% | 73.0% | 1, 3, 4, 7, 9, 10, 12, 13, 14, 15, 19, 20 |
| ARM NH1–G26 N7 | – | 72.5% | 40.0% | 6, 18 |
| ARM NH1–G26 O6 | – | 100.0% | 99.3% | 1, 4, 6, 7, 9, 10, 14, 15, 17, 18, 20 |
| ARM NE–G26 N7 | 15.4% | – | – | 2, 9, 10 |
| ARM NE–G26 O6 | 99.8% | – | – | 2, 8, 9, 10, 19 |
| ARM NH2–U23 O2P | – | 99.4% | – | – |
| ARM NE–U23 O2P | – | 99.7% | – | – |
| ARM NH1–U23 O1P | 2.6% | – | – | 8 |
| ARM NE–A22 O1P | – | – | – | 16 |
| ARM NH1–A22 O1P | – | – | – | 2 |
| ARM NH2–A22 O1P | – | – | – | 16 |
The last column on the right reports the NMR structures in which the indicated atoms are within hydrogen bond distance. In the structures indicated in bold the donor–hydrogen–acceptor angle is within 60°.