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Calculating SAP score using RosettaScripts

Category: 
Scoring

Hello,

I am trying to calculate the per residue SAP scores of a protein structure using Rosetta scripts. The .xml script I am using is shown below.

<ROSETTASCRIPTS>

    <SCOREFXNS>

    </SCOREFXNS>

    <RESIDUE_SELECTORS>

    </RESIDUE_SELECTORS>

    <FILTERS>

    </FILTERS>

    <SIMPLE_METRICS>

        <PerResidueSapScoreMetric name="sapscore"/>

    </SIMPLE_METRICS>

Post Situation: 

Set torsions for atoms in different residues

Category: 
Non-Canonical Peptides

I am working with a polymer with a non-aminoacidic backbone comprising two subunits, each defined as individual residues. I have already defined the params file for both subunits; however, I am experiencing issues exploring torsions between these connected residues. I am setting the angle movement using pose.conformation().set_torsion_angle(). This function has worked for angles between atoms inside the same subunit. However, when trying to set_torsion_angle() for atoms residing in different residues, I get the following error:

Post Situation: 

Simple_cycpep_predict with crosslinker BBMB

Category: 
Structure prediction

Hi all,

I'm trying to use simple_cycpep_predict with crosslinker BBMB, and the generated structure (see attached) does crosslink with BBMB.  However, it also does a head-to-tail cyclization between the 2 termini and I would like to not have that happen.  It's not clear to me from the help file how to do that as the default uses head-to-tail cyclization.  Is there a way to turn that off?

Here is the sequence file, the parameters that I'm using, as well as one of the generated structures to illustrate what I am having issues with.

Post Situation: 

ERROR: beta_nov16(.wts) requested, but -corrections::beta_nov16 not set to true. This leads to a garbage scorefunction.

Category: 
Scoring

Hello everyone, while running a scoring file, I entered the following command line:

Post Situation: 

Docking one protein into interface between two other proteins

Category: 
Docking

Hello world, 

How can I dock one protein into interface between two proteins? I am new to rosetta software and I am still leraning. I study a protein that bridges two other proteins togeter and I was wondering how can I model that? I would apreciate your input in directing me to the tutorials or documentation. 

Thanks. Cheems

Post Situation: 

Missing atoms, unable to fill in missing atoms

Category: 
Docking

Hello Rosetta people,

I performed a protein protein docking of a protain A + ligand A (74 atoms) noted as binary_complex to protein B, and got warning of missing atoms, still could get docked P-P poses, however, the ligand is not intact, some atoms missed in the output binary_complex. I also added the -ignore_unrecognized_res flag in the command.

Post Situation: 

Missing atoms, unable to fill in missing atoms

Category: 
Docking

Hello Rosetta people,

I performed a protein protein docking of a protain A + ligand A (74 atoms) noted as binary_complex to protein B, and got warning of missing atoms, still could get docked P-P poses, however, the ligand is not intact, some atoms missed in the output binary_complex. I also added the -ignore_unrecognized_res flag in the command.

Post Situation: 

EMERALD method not working, Rosetta version not available for download

Category: 
Small Molecules

Hi,

I am trying to reproduce the the results from this paper 'Automatic and accurate ligand structure determination guided by cryo-electron microscopy maps', but when I try to run the script from the paper (de3mo) i'm getting the following error:

File: src/utility/options/OptionCollection.cc:1467
Option matching -in:file:override_database_params not found in command line top-level context

Post Situation: 

How many rifdock can I run at a time on a 64 CPUs and 512GB memory server?

Category: 
Docking

How many rifdock can I run at a time on a 64 CPUs and 512GB memory server?

I tried 8 rif_dock_test running at a time, but I lost connection with my server several hours later(maybe 5 or 6 hours). My guess is the server was overloaded, so that the connection was lost. 

I used uptime command to check out, the system load is nearly 800%, does that mean I can only run one rif_dock at a time?

Post Situation: 

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