structural_annotation_config.yaml

# Information about outputting B-factor re-assigned PDBs and dms-view inputs
#
# Top-level keys are antibodies/ligands for which we want to annotate structural contacts
# Under each antibody key, specify:
#  pdbfile -> path to file containing PDB
#  chains_RBD -> chain(s) of RBDs in structure
#  chains_ligand -> chain(s) of ligands (Ab, ACE2)
#  distance_cutoff -> for annotating structural contacts, distance cutoff
#                     (typically 4 Angstrom for high-res with resolved side chains, 8
#                     Angstrom for low res cryo-EM with only backbone atoms)

# 6m0j is ACE2 bound RBD
ACE2:
  name: ACE2
  pdbfile: data/pdbs/6M0J.pdb
  chains_RBD:
    - E
  chains_ligand:
    - A
  distance_cutoff:
    - 4