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Structure prediction

homology modeling with threading says length mismatch between sequence and alignment

Category: 
Structure prediction

HI,

I try to model my protein with two template PDBs. Later I learned that this kind of chimeric modeling hasn't been released yet. So I want to try to predict the structure of my protein with one scaffold PDB. But minirosetta says there is length mismatch. As I see there isn't length mismatch. Any comments? Thanks.

Here is what it spits out:
protocols.evaluation.ChiWellRmsdEvaluatorCreator: Evaluation Creator active ...

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Homology modelling applies alignment wrong

Category: 
Structure prediction

Dear all,

I have been battling with a specific homology modelling for some time (I never had problems before though) and hope that you can help me further. Whichever version of homology modelling I use (3.5 and never hybrid one from the latest release), the sequence of the final model does not correspond to the sequence of the alignment I provid. It appears that a gap very early in the alignment is skipped and all following residues are hence shifted by 2 (only one more gap in ~450 res). For simplicity just the first few residues:

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fragment building

Category: 
Structure prediction

Hello
I used the Rosetta web site to generate fragments (3, 9) for the purpose of modeling a protein. The protein(template) I want to model was the template used to generate the fragments. However, when I use those fragments generated by the Rosetta server to model by template protein, I got:

core.fragments.ConstantLengthFragset: line too short skipping line

I then compare the fragment files generated by Rosetta web site to those used in a tutorial...The format is the same. Of course, the contents are different but everything else appears to be identical.

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How to recover out files when run crashs

Category: 
Structure prediction

Dear users,
I'd tried to run 50 000 models from ab initio Rosetta protocol using the options bellow [1]. After running some models my ab initio crashed due to problems with eletric supplies. I reinitiated the ab initio protocol intendind to generate my 50 000 models and I guess: if I'm very interested to analyse the "inital models" (that ones that was generated until the ab initio crashed), how can I "recover" these information from my out file until its crashed?

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Homology Modelling with cofactors

Category: 
Structure prediction

Hi guys,

Can the RosettaCM protocol include cofactors as residues/restraints in model building?

I am building a cytochrome P450 model and I'd like to include the haem if possible. Without the haem, some of the cofactor-interacting backbone has subtle conformational differences.

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When does Rosetta switch from centroid to FA mode?

Category: 
Structure prediction

HI,

I was wondering what criteria Rosetta uses to determine when it switches from centroid to full atom mode? Is it a set number of decoys, a target energy value, radius of gyration or something else?

Thanks

Mark

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Chi values for side chains when switching from centroid mode

Category: 
Structure prediction

Hi all,

I was wondering how Rosetta handles (full atom) chi values when switching from centroid mode to full atom? Does it use some average value? Does it read in the bb angle and look up the dunbrack rotamer value(s)? Or something else?

Thanks

Mark

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Failing Fragment libraries us Chemical shifts with Robettaa

Category: 
Structure prediction

Hi,

Robetta server is failing to generate fragment libraries with backbone chemical shift input for the past week!. my current job is at (http://www.robetta.org/fragmentqueue.jsp?id=39986). I also observed its failing for other users as well. can you please fix the issue.

thanks,
Kala

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