|
Categorize atoms into solvent, ligand, etc. categories
The categories and criteria are:
- solvent
- The most numerous "small" (10 atom or less) single-residue
chain that isn't a singleton atom of atomic number 9 or more
(florine or heavier) and that occurs at least 10 times.
- ions
- Singleton atoms not categorized as solvent.
- ligand
- Chains smaller than 1/4 the longest chain of the model that
aren't solvent or ions.
- main
- Remainder of chains.
|