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Description
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_stdWe should check that the sequence and residues in the PDB file match at the start