Table 4.
Dipole moment data during the simulations
| N-domain | C-domain | All residues | |||||||
|---|---|---|---|---|---|---|---|---|---|
| Protein | pI | Mean (SD) | Min / Max | pI | Mean (SD) | Min / Max | pI | Mean (SD) | Min / Max |
| Human γC WT | 6.4 | 57.6 (19.6) | 2.9 / 105.5 | 7.0 | 234.5 (21.0) | 177.3 / 296.2 | 7.0 | 134.4 (27.3) | 52.9 / 208.8 |
| Human γC C79R | 7.8 | 101.9 (15.3) | 54.7 / 158.3 | 7.0 | 293.4 (27.8) | 200.9 / 371.5 | 7.7 | 204.4 (26.0) | 114.6 / 277.8 |
| Human γC R36S | 5.2 | 129.1 (14.5) | 83.7 / 176.1 | 7.0 | 269.1 (22.2) | 184.2 / 333.8 | 6.5 | 231.0 (53.7) | 74.8 / 329.7 |
| Mouse γC WT | 7.8 | 139.4 (16.3) | 80.7 / 186.1 | 6.9 | 292.1 (19.7) | 224.4 / 361.9 | 7.7 | 209.8 (26.7) | 128.6 / 312.8 |
| Human γD WT | 7.0 | 84.5 (16.5) | 38.6 / 136.9 | 6.8 | 394.9 (22.7) | 329.8 / 466.5 | 7.2 | 205.4 (24.8) | 123.4 / 284.5 |
| Human γD R36S | 6.3 | 121.2 (16.2) | 75.7 / 177.2 | 6.8 | 427.9 (30.8) | 331.4 / 486.5 | 6.7 | 346.1 (44.2) | 214.3 / 440.5 |
| Human γD WT Crystal | 7.0 | 123.4 | 6.8 | 311.8 | 7.2 | 196.4 | |||
| Human γD P23T Model | 7.0 | 124.3 | 6.8 | 311.8 | 7.2 | 197.4 | |||
| Human γD R58H Crystal | 6.4 | 149.1 | 6.8 | 326.1 | 6.7 | 211.0 | |||
Statistics for the dipole moment (/Debye) and pI (calculated from http://www.expasy.ch/tools/pi_tool.html) for the individual domains and the whole protein from each of the six simulations, plus the static values from the crystal structures of wild-type human γD-crystallin and R58H mutant and the model structure for the P23T mutant. It can be seen that the simulation of human γD-crystallin wild-type allows the dipole moments to relax from the values seen in the crystal lattice.