Based on a given PDB file, this tool creates a new PDB file that includes pseudoatoms for each residue. These pseudoatoms represent the centroids of each residue's catalytic atoms.
If any atoms are missing, the centroid will be calculated based on the available atoms. If there are no catalytic atoms for a specific residue, a warning will be issued.
Run cargo build --release to create a binary of the program.
psatm INFILE OUTFILE
psatm example/gb1.pdb example/gb1_out.pdb
Can be found here.
The respective outputs are the files with the postfix _out.
File gb1_missing.pdb has the side chain atoms of residue 42 removed to show the output when atoms are missing.