Dear bb,

I'm using phenix.sort_hetatms to sort my water molecule chain based on their bfactor. My macromolecule and water chains are separated, and I'd very much like them to remain so.

When adding preserve_chain_id=True, the program outputs: "Warning: no corresponding macromolecule chain match for C 1". The program still writes the output pdb, but it changes the water chain name from "C" to "X", and it does not sort them by bfactor. I'm using Phenix 1.20.1-4487

My command is:

phenix.sort_hetatms file_name="refine.pdb" output_file="resorted_refine.pdb" preserve_chain_id=True sort_waters_by=*b_iso

Not sure where my mistake is. Any suggestions?

Best,

Victor