BAC input checks

Checks needed to ensure PDB is valid for BAC

PDB General

1. Single chain or separate chains (TER card or chain name)
2. No gaps in chains
3. Residue numbers consecutive within chains
4. Single conformation of each residue
5. END card only after all other records

Note: May need to have water exception to 1.

PDB ESMACS

1. Needs receptor and ligand
2. Ligand name must match a known topology (or one provided)

Note: May want to allow separate PDB or mol2 for ligand

PDBx/mmcif

• Need equivalent checks as those for PDB

Prep/mol2/etc. files

• Need to research