It is frequent to have multiple rotamers/conformations/alternative locations for some residues in a pdb file.
If I upload my pdb with both conformers to the pdb2pqr/apbs web server, one gets removed (I guess you only keep the first conformer and delete all others?)...
WARNING:main.py:424:setup_molecule:Multiple occupancies found in ASP A 18. At least one of the instances is being ignored.
What if the occupancies are 50% for conformer A and 50% for conformer B? should not pdb2pqr take into account that both scenarios can occur? Where I can find documentation on this?
It is frequent to have multiple rotamers/conformations/alternative locations for some residues in a pdb file. If I upload my pdb with both conformers to the pdb2pqr/apbs web server, one gets removed (I guess you only keep the first conformer and delete all others?)...
WARNING:main.py:424:setup_molecule:Multiple occupancies found in ASP A 18. At least one of the instances is being ignored.What if the occupancies are 50% for conformer A and 50% for conformer B? should not pdb2pqr take into account that both scenarios can occur? Where I can find documentation on this?
Thanks