Table 1.
Benchmark comparison of calculated dipole moments (Debye) with and without hydrogens, using Parse 3 charges
| PDB_id or name | Including hydrogens | Without hydrogens | Anglea | Measured | Description |
|---|---|---|---|---|---|
| Snake AChE(22) | 1647 | 1615 | 3 | 1000(4) | Snake AChE homology model |
| 1p0i | 1718 | 1636 | 1 | Human butyrylcholinesterase | |
| Glutactin | 105 | 108 | 8 | Drosophila glutactin | |
| 5cha | 522 | 494 | 6 | 540(14) | Bovine α-chymotrypsin |
| 2gct | 453 | 492 | 7 | 465(14) | Bovine γ-chymotrypsin |
| 2hhb | 101 | 48 | 30 | 45(13) | Human deoxy-hemoglobin |
| 1hho | 210 | 196 | 4 | 271(13) | Human oxy-hemoglobin |
aAngle in degrees between the calculated dipole vectors with and without hydrogens.