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Calculate ddG in mutation scan of a homodimer

Category: 
Structure prediction

I'm new to Rosetta, and trying to figure out how to calculate the ddG of the interaction between Chain A and Chain B (which homodimerize) for all possible substitutions at each residue compared to wild-type (where Chain A and B will always carry the same mutation). Are there any existing packages that will handle this, or what script would you recommend for my situation?

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ERROR: FragmentIO: could not open file

Category: 
Structure prediction

I created a fragment file of my structure using Robetta, the link to the results is right here http://robetta.bakerlab.org/fragmentqueue.jsp?id=51178. I'm using the

fragment file to do density guided structure prediction as described in the paper "De novo protein structure determination from near-atomic resolution cryo-EM maps". 

I'm trying to run the code below:

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running structure prediction with robetta server like automation

Category: 
Structure prediction

Hi All

       is there any way that I can perform the structure prediction using rosetta locally the way we can do on robetta server? I was going though the protocol for comparative modeling but its quite involved. I am looking for something that provide me robetta server kind of automation.

Thank you

Dhiraj

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generate_nonstandard_residue_set() takes exactly 2 arguments (1given)

Category: 
PyRosetta

So I'm trying to load this ligand_protein complex PDB into PyRosetta by temporarily creating a ResidueTypeSet

from pyrosetta import *

init()

params_path = Vector1(['cefotaxime.params', 'cefotaxime.params'])

nonstandard_residue_type = generate_nonstandard_residue_set(params_path)

I got this error message:

 

generate_nonstandard_residue_set() takes exactly 2 arguments (1given)

 

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"Server Could Not Be Reached" although I have an Internet connection

Category: 
Structure prediction

I am a new user of Interactive Rosetta, I use the software as guided in the tutorial. But when I want to "Thread" my protein, it came up with the message "Server Could Not Be Reached". I have already tried with several different Internet connection, but it still came up with this message. May I know how can I solve this problem? Thank you! 

 

Description of the message: 

The comparative modeling job could not sent to the server! Verify that you have an Internet connection and that the server is running.

 

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log files

Category: 
Loop Modeling

Hello,

Could you tell me please how can I save a log file (or direct output in a log file) in rosetta? Normally, I would do "utility -options > log.file".

But when I run /bin/remodel.linuxgccrelease @flag_missing_loops > log.file, I get something different from when I run /bin/remodel.linuxgccrelease @flag_missing_loops.

Perhaps, there is a simple way to controll log files but I cannot find it for now.

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Rosetta Script for ddg_monomer protocol 16

Category: 
Design

Hi all. 

I want to predict the effect of a point mutation in a protein stability. I have the .pdb crystal structure of the wild type.

After a literature search, I think this paper presents the most comprehensive study of different methods for this analysis DOI:10.1002/prot.22921. So I want to do the prediction using their protocol 16. I also found python code for this protocol here: https://github.com/Kortemme-Lab/ddg/tree/master/protocols/ddg_monomer_16.

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