If the sequence given to ROSETTA to model and that in the native pdb file (supplied with the -native_pdb flag) don't match, then the benchmarking will crash with:
INFO: Using single structure provided for all model comparisons
INFO: Direct comparison of models and structures
----------------------------EICV-TA
TSSVLRSPMPGVVVAVSVKPGDAVAEGQEICVIEA
Traceback (most recent call last):
File "/home/jmht/ccp4-7.0/lib/python2.7/runpy.py", line 162, in _run_module_as_main
"__main__", fname, loader, pkg_name)
File "/home/jmht/ccp4-7.0/lib/python2.7/runpy.py", line 72, in _run_code
exec code in run_globals
File "/home/jmht/ample.git/ample/util/tm_util.py", line 658, in <module>
main()
File "/home/jmht/ample.git/ample/util/tm_util.py", line 642, in main
tmapp.compare_structures(args.models, args.structures, fastas=args.fastas, all_vs_all=args.allvall)
File "/home/jmht/ample.git/ample/util/tm_util.py", line 437, in compare_structures
pdb_combo = self._mod_structures(model_aln, structure_aln, model, structure)
File "/home/jmht/ample.git/ample/util/tm_util.py", line 510, in _mod_structures
raise RuntimeError(msg % (model_name, structure_name))
RuntimeError: Differing residues in model and structure. Affected PDBs S_00000012_10_0dqz6csdh8_mod - 2JKU_std_std
We should check that the sequence and residues in the PDB file match at the start
If the sequence given to ROSETTA to model and that in the native pdb file (supplied with the
-native_pdbflag) don't match, then the benchmarking will crash with:We should check that the sequence and residues in the PDB file match at the start