Table 3.
Structural Description/Ligation State of the Dominant Species in the Simulation as Compared to the Experiments
| Pure- funnel |
Electrostatic/ Collapse |
Hydrogen Bonding |
Experiment | ||
|---|---|---|---|---|---|
| Experimentally Observed Statesa | III | F/Met80 | F/Met80 | F/Met80 | F/Met80 |
| 3.5 | U/H20 | U/H20 | PF/−OH | PF/? | |
| IVa | PF/Lys73 | PF/Lys73 | PF/Lys73 | PF/Lys73 | |
| IVb | PF/Lys79 | PF/Lys79 | PF/Lys79 | PF/Lys79 | |
| V | U/−OH | U/−OH | PF/−OH | PF/? | |
| U | U/−OH | U/−OH | U/−OH | U/−OH |
a
States are either folded (F wtih Q>0.8), partially folded (PF with 0.3<Q<0.8), or unfolded (U with Q<0.3) and are ligated with either an amino acid or solvent molecule