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prepack - residue count fails

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prepack - residue count fails

Hi, I'm trying to prepack a complex for ensemble docking with this command:

$ROSETTA3/bin/docking_prepack_protocol.linuxgccrelease  -nstruct 1 \
        -in:file:s complex_1.pdb
        -ensemble1 rec_ensemble.txt \
        -ensemble2 tar_ensemble.txt \
        -partners IX_AY \
        -in:file:extra_res_fa RL.fa.params -in:file:extra_res_fa TL.fa.params \
        -in:file:extra_res_cen RL.cen.params -in:file:extra_res_cen TL.cen.params

But I keep getting this error related to ensemble 1:

protocols.moves.DockingEnsemble: ensemble summary: start_res_ 1 end_res_ 145 conf_size_ 144 ensemble_size_ 100

ERROR: Assertion `(end_res_ - start_res_ + 1) == conf_size_` failed.
ERROR:: Exit from: src/protocols/docking/ line: 97

I checked the pdb structures from the ensemble list, they always have 144 residues (143 aa + 1 bound ligand), so I don't know where en_res_ 145 comes from. The file complex_1.pdb has one structure representative from each of the 2 ensembles. Parameter files at the end correspond to the bound ligands on each protein. I tried to run the same command without the ensemble options and it run fine. Then I checked that the number of residues and chain names are consistent throughout all the files.

Any suggestions on what could be wrong?


Post Situation: 
Fri, 2023-01-27 06:36