Table 5.
The total dipole moment (Debye) for 55 proteins in vacuum and within the PMPB and GK continuum models. The signed and unsigned relative difference of the GK model to PMPB is given along with their reaction field factors.
| Dipole Moment | % Difference | Reaction Field Factor | |||||
|---|---|---|---|---|---|---|---|
| Vacuum | PMPB | GK | Signed | Unsigned | PMPB | GK | |
| 1A6M | 191.5 | 252.1 | 242.6 | −3.7 | 3.7 | 1.32 | 1.27 |
| 1AHO | 119.3 | 143.6 | 142.6 | −0.7 | 0.7 | 1.20 | 1.20 |
| 1BYI | 295.8 | 357.4 | 343.1 | −4.0 | 4.0 | 1.21 | 1.16 |
| 1C75 | 125.0 | 167.2 | 165.7 | −0.9 | 0.9 | 1.34 | 1.33 |
| 1C7K | 229.3 | 310.3 | 302.7 | −2.4 | 2.4 | 1.35 | 1.32 |
| 1CEX | 451.0 | 599.7 | 574.3 | −4.2 | 4.2 | 1.33 | 1.27 |
| 1EB6 | 217.9 | 281.0 | 274.6 | −2.3 | 2.3 | 1.29 | 1.26 |
| 1EJG | 37.4 | 49.0 | 48.9 | −0.3 | 0.3 | 1.31 | 1.31 |
| 1ETL | 29.3 | 42.9 | 41.2 | −3.8 | 3.8 | 1.46 | 1.41 |
| 1EXR | 352.5 | 395.6 | 384.2 | −2.9 | 2.9 | 1.12 | 1.09 |
| 1F94 | 90.7 | 116.7 | 113.0 | −3.2 | 3.2 | 1.29 | 1.25 |
| 1F9Y | 138.4 | 166.0 | 161.9 | −2.5 | 2.5 | 1.20 | 1.17 |
| 1G4I | 87.9 | 102.1 | 97.9 | −4.1 | 4.1 | 1.16 | 1.11 |
| 1G66 | 226.5 | 279.9 | 273.5 | −2.3 | 2.3 | 1.24 | 1.21 |
| 1GQV | 314.6 | 394.5 | 385.2 | −2.4 | 2.4 | 1.25 | 1.22 |
| 1HJE | 48.3 | 61.2 | 60.4 | −1.4 | 1.4 | 1.27 | 1.25 |
| 1IQZ | 86.1 | 110.7 | 107.2 | −3.1 | 3.1 | 1.29 | 1.25 |
| 1IUA | 107.5 | 146.1 | 141.5 | −3.2 | 3.2 | 1.36 | 1.32 |
| 1J0P | 105.2 | 148.7 | 142.3 | −4.3 | 4.3 | 1.41 | 1.35 |
| 1K4I | 130.1 | 163.0 | 159.6 | −2.1 | 2.1 | 1.25 | 1.23 |
| 1KTH | 117.1 | 152.1 | 148.9 | −2.1 | 2.1 | 1.30 | 1.27 |
| 1L9L | 422.8 | 525.9 | 517.0 | −1.7 | 1.7 | 1.24 | 1.22 |
| 1M1Q | 261.7 | 318.1 | 311.2 | −2.2 | 2.2 | 1.22 | 1.19 |
| 1NLS | 244.9 | 331.8 | 313.0 | −5.7 | 5.7 | 1.35 | 1.28 |
| 1NWZ | 83.2 | 130.2 | 126.9 | −2.5 | 2.5 | 1.56 | 1.53 |
| 1OD3 | 115.2 | 165.9 | 160.9 | −3.0 | 3.0 | 1.44 | 1.40 |
| 1OK0 | 149.4 | 193.7 | 189.1 | −2.4 | 2.4 | 1.30 | 1.27 |
| 1P9G | 17.7 | 14.6 | 13.0 | −10.7 | 10.7 | 0.82 | 0.74 |
| 1PQ7 | 46.4 | 49.6 | 49.1 | −1.1 | 1.1 | 1.07 | 1.06 |
| 1R6J | 86.8 | 108.8 | 106.7 | −1.9 | 1.9 | 1.25 | 1.23 |
| 1SSX | 66.0 | 93.8 | 89.9 | −4.2 | 4.2 | 1.42 | 1.36 |
| 1TG0 | 236.9 | 316.8 | 311.1 | −1.8 | 1.8 | 1.34 | 1.31 |
| 1TQG | 355.4 | 489.5 | 477.3 | −2.5 | 2.5 | 1.38 | 1.34 |
| 1TT8 | 339.6 | 450.3 | 434.3 | −3.6 | 3.6 | 1.33 | 1.28 |
| 1U2H | 157.1 | 206.0 | 200.6 | −2.6 | 2.6 | 1.31 | 1.28 |
| 1UCS | 111.1 | 133.0 | 132.9 | 0.0 | 0.0 | 1.20 | 1.20 |
| 1UFY | 94.0 | 105.9 | 102.3 | −3.4 | 3.4 | 1.13 | 1.09 |
| 1UNQ | 601.1 | 735.2 | 718.8 | −2.2 | 2.2 | 1.22 | 1.20 |
| 1VB0 | 132.2 | 158.2 | 155.0 | −2.0 | 2.0 | 1.20 | 1.17 |
| 1VBW | 94.4 | 117.0 | 114.0 | −2.6 | 2.6 | 1.24 | 1.21 |
| 1W0N | 114.9 | 155.4 | 150.0 | −3.5 | 3.5 | 1.35 | 1.31 |
| 1WY3 | 63.7 | 96.4 | 93.6 | −3.0 | 3.0 | 1.51 | 1.47 |
| 1X6Z | 294.2 | 366.7 | 355.9 | −2.9 | 2.9 | 1.25 | 1.21 |
| 1X8Q | 183.8 | 244.2 | 237.6 | −2.7 | 2.7 | 1.33 | 1.29 |
| 1XMK | 272.8 | 356.1 | 347.0 | −2.6 | 2.6 | 1.31 | 1.27 |
| 1YK4 | 66.1 | 83.7 | 83.6 | −0.2 | 0.2 | 1.27 | 1.26 |
| 1ZZK | 195.2 | 246.5 | 241.6 | −2.0 | 2.0 | 1.26 | 1.24 |
| 2A6Z | 84.1 | 105.0 | 101.4 | −3.4 | 3.4 | 1.25 | 1.21 |
| 2BF9 | 255.7 | 290.6 | 288.4 | −0.7 | 0.7 | 1.14 | 1.13 |
| 2CHH | 267.4 | 335.7 | 329.2 | −1.9 | 1.9 | 1.26 | 1.23 |
| 2CWS | 168.6 | 220.5 | 211.0 | −4.3 | 4.3 | 1.31 | 1.25 |
| 2ERL | 81.2 | 108.1 | 105.6 | −2.3 | 2.3 | 1.33 | 1.30 |
| 2FDN | 78.3 | 93.2 | 93.4 | 0.3 | 0.3 | 1.19 | 1.19 |
| 2FWH | 104.9 | 146.3 | 142.9 | −2.3 | 2.3 | 1.39 | 1.36 |
| 3LZT | 178.5 | 214.6 | 209.8 | −2.3 | 2.3 | 1.20 | 1.18 |
| Mean | 173.2 | 220.9 | 215.0 | −2.7 | 2.7 | 1.28 | 1.24 |