madscatt / zazzie

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PDBRx PSFGEN failures #99

Open madscatt opened 6 years ago

madscatt commented 6 years ago

Many files that pass PDBScan that are reported to not have any missing residues fail in the creation of a PDB/PSF pair via psfgen. Here are two example PDBs (26.pdb 54.pdb) in a zip file.

26_and_54_pdb.zip

And here are the PDBScan reports for these files:

26_and_54_pdbscan_html_files.zip

Note the log error messages (in scaffold_builder.py) are the same:

2018-02-02 19:10:27,609 - scaffold_builder.py - select_specified_regions - 188 - WARNING - found no atoms using filter selection segname[i] in [] WARNING:pdbrx.pdbrx.scaffold_builder:found no atoms using filter selection segname[i] in []