RosettaCommons / RosettaCommons/rosetta

Error during RNA-Protein Docking

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Description

Discussed in https://github.com/RosettaCommons/rosetta/discussions/147

Originally posted by kabe89 September 4, 2024
I am currently trying to extract the pdb files from a silent output file generated by rna_denovo.
the command flags are -minimize_rna false -nstruct 2000 -rna_protein_docking true -cycles 110 -ignore_zero_occupancy false -new_fold_tree_initializer true -convert_protein_CEN false -ramp_rnp_vdw true -bps_moves false -FA_low_res_rnp_scoring true

However, when I run extract_pdbs on this out file, I receive:

ERROR: ambiguous res_num & chain & segid 1
ERROR:: Exit from: src/core/pose/full_model_info/FullModelParameters.cc line: 419

[ ERROR ]: Caught exception:

File: src/core/pose/full_model_info/FullModelParameters.cc:419
[ ERROR ] UtilityExitException
ERROR: ambiguous res_num & chain & segid 1

I run rna_denovo using an RNA sequence on a tetrameric protein PDB file, which has all of the residues renumbered so all of the residues have different numbers. I tried to use the same numbering for all of the chains 1-200, chain A, 1-200, and chain B; however, that resulted in the same issue.
The secondary structure is provided as a combination of all four protein chains and the RNA sequence.
I ran validate_silent
which resulted in
core.io.silent.SilentFileData: Finished reading 2108 structures from OutputfileName.out
pct_good: 1 pct_failed: 0 pct_mismatch: 0

Any help with this matter is greatly appreciated.

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Research direction

Reproduce the failure with rna_denovo and extract_pdbs using the listed flags and tetrameric protein setup. Start at src/core/pose/full_model_info/FullModelParameters.cc:419 and compare the silent-file validation result with extraction; done means identifying the source of the ambiguous residue mapping and making extraction succeed or documenting the required input arrangement.

Written by the indexing model from the issue text.

Assessment

Tech stack
cpp
Domain
bioinformatics
Issue type
Bug
Difficulty
5/5
Estimated time
Over a week
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
25/100

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