Hi all! I am attempting my very first enzyme design campaign and running into issues with matching. I generated a cstfile from averaging native pdb measurements within a family, and am trying to match my theozyme (a new substrate – LFF) to one representative structure as a test (PDB ID: 5nci chain A).
When I run:
<ROSETTA>/main/source/bin/match.linuxgccrelease -extra_res_fa LFF.params -match:lig_name LFF -in:ignore_unrecognized_res -ex1 -ex2 -match:geometric_constraint_file 2H_LFF.cst -s scaffolds/5nci_A_clean.pdb -match:scaffold_active_site_residues scaffolds/5nci_his.pos
it returns the error:
ERROR: ERROR : Failed to retrieve a Dunbrack rotamer library for AA: UNK named LFF
ERROR:: Exit from: src/protocols/match/upstream/ProteinSCSampler.cc line: 72
From what I can tell, it is not recognizing LFF as a TYPE LIGAND, but this is certainly included in the params file. Also, the params file includes PDB_ROTAMERS ./LFF_conf.pdb file at the end, and from debugging I think it is reading this properly. I have included the necessary files below.
Thanks!
AH
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