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start pose and native pose don't match in lengh

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start pose and native pose don't match in lengh


I want to use a crystal structure with a shorter protein sequence as my native structure during loop re-modelling so the rmsd of generated structures will be aligned to it. But there is always an error:

ERROR: Start pose and native pose don't match in length
ERROR:: Exit from: src/protocols/loops/ line: 222

How to force to align the same region of the two structures?

Many thanks.

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Thu, 2011-12-15 10:23

I don't think it's possible with stock code. Rosetta is not performing a sequence alignment before the structural alignment; it assumes it is comparing copies of the same structure. If the pose lengths don't match, it doesn't know what atoms to ignore in RMSD calculation.

The simple option is to edit your native pose so that it will sequence-align with your result poses; whether or not you can do this depends on the problem.

The complex solution will be to rewire the code to take an alignment file between your pose and your native pose and align based on that.

I think one of the other executables may let you do RMSD calculation with explicit alignment files easily, so you could postcalculate RMSDs? It looks like super_aln has this functionality, but the RMSD part is commented out, so I don't know if it works or not.

Thu, 2011-12-15 11:25