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Unrecognized aa NO3

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Unrecognized aa NO3

Dear all,

I am trying to predict the structure of 2XSE using "Abinitio", the following message appeared:

ERROR: unrecognized aa NO3
ERROR:: Exit from: src/core/io/pdb/ line: 972

According to the pdb file, it is an ion (preceded bu HETATM).

1- How to create a new parameter file for the residue?

2 - Can I simply remove those lines form the pdb file? Will the prediction process continue normally?

Thank you.


Post Situation: 
Sun, 2013-07-14 10:48

Hi Jadabbas,
Delete those lines from the pdb file and then run. You can use available in rosetta_tools to extract specific chains only.

Mon, 2013-07-15 11:33

If you really wanted to, you could use molfile_to_params to make a parameter file for it, though if you're doing "abinitio", you probably don't care about that residue.

I'm assuming you're using the file with NO3 as the -in:file:native in your abinitio run. As the native in abinitio is only used for calculating Calpha rmsd, the presence/absence of ligands will have no effect on the results.

In addition to manually deleting those ligand lines, or using the script, you can also pass the commandline flag "-ignore_unrecognized_res" to the Rosetta program. This will cause Rosetta to ignore (delete) any residue it doesn't recognize. (Be a little careful with it, in case there's an unrecognized residue you somehow do want to keep.)

Mon, 2013-07-15 12:02

Thank you so much nawsad and rmoretti.

Mon, 2013-07-15 13:27