Table 2.
Atoms used to define the set of collective variables CVS1. For each atom, three CV are defined, which correspond to the Cartesian x, y, and z positions. Atoms are specified by their residue ID and the atom type. Atom positions on the converter structure are shown in Fig. 1. The total number of position CV is 177.
| CV description | Residue ID(s) | Atom type(s) | CV indices (number of CV) |
|---|---|---|---|
| Helix 1 position | 711–720 | CA | 1–30 (30) |
| Helix 4 position | 761–769 | CA | 31–57 (27) |
| Converter insert position | 774–788 | CA | 58–102 (45) |
| Loop 4 conformation | 770–773 | N, C, CA, O | 103–150 (48) |
| Sidechain position | R708 | CZ | 151–153 (3) |
| Sidechain position | E713 | CD | 154–156 (3) |
| Sidechain position | Y718 | CZ | 157–159 (3) |
| Sidechain position | F739 | CZ | 160–162 (3) |
| Sidechain position | Y749 | CZ | 163–165 (3) |
| Sidechain position | F751 | CZ | 166–168 (3) |
| Sidechain position | F758 | CZ | 169–171 (3) |
| Sidechain position | F766 | CZ | 172–174 (3) |
| Sidechain position | M770 | SD | 175–177 (3) |