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Remodel and the depracated EMPTY NC

Category: 
Design

I am using Remodel and I wanted to use a non-canonical amino acid. However, EMPTY NC XXX in the blueprint no longer works as I get an error (below), with a suggestion to use a PackerPalette via a PackerTask or TaskFactory.

I am using Remodel in Pyrosetta 4 2020.49 release (a stable)  for 3.7, but I believe my problem is Rosetta in general one, not a Pyrosetta one. RemodelMover does not accept a task. Furthermore, the pose index numbers change relative to the initial pose so I am not quite sure how such a task would look like.

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ERROR: Not complementary at positions

Category: 
Structure prediction

Hi Rosetta team,

    I am trying to generate some tertiary structures for a relatively large RNA (300+ nt) with rna_denovo. But I keep getting a strange error saying the nucleotides are not complementary:

[ ERROR ]: Caught exception:


File: src/core/pose/rna/RNA_SecStruct.cc:286
[ ERROR ] UtilityExitException
ERROR: Not complementary at positions C   48 and G   53
 

    I attached my secondary structure, fasta and ct file for the RNA. I wonder what's the cause of this problem. Thanks much.

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de novo RNA loop

Category: 
Nucleic Acids

Hello, 
I'm using the rosetta rna de novo tool to generate a rna hairpin, I used the RNA_Denovo_with_base_pair_steps demo as a guide to do it, however I get the error: Atom C1' 1 not found. I' m newbie using rosetta so I would really appreciate any help or guide about the problem. Thank you!

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Segfault with Pepspec

Category: 
Design

Hello,

I am using pepspec to design a peptide inhibitor of a serine protease. I am using a structure of the enzyme, with a docked Arg, obtained from a crystal structure (so no Anchor Docking is needed). I want to design a peptide by adding residues to the N-terminal side of the anchored Arg. Previous pepspec, I repacked the structure with fixbb with:

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core.optimization.LineMinimizer: [ ERROR ] Inaccurate G!

Category: 
Membrane

I am doing an efficiency analylis on the different minimization options in Rosetta using FastRelax, MPRelax and lbfgs_armijo_nonmonotone minimizer on a membrane protein using the franklin2019 score function and I very very often get this error:

core.optimization.LineMinimizer: [ ERROR ] Inaccurate G!

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cartesian delta delta G

Category: 
Design

Heya,

I am new to Pyrosetta and attempting to implement the Cartesian delta detla G paper, however i am struggling a bit with it. There is already a tutorial on delta deltaG in the official tutorials, and from my understanding the differences to the Cartesian version are simply an initial relax with a different score function (ref2015_cart) and then backbone relaxes around the mutation site. This is kinda what i am struggling with.

 

How can i relax only a certain site + 2-5 sites around it?

 

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Segfault with docking protocol

Category: 
Docking

Hello,

I am trying to run the docking protocol for a high resolution local refinement, but I get a Segmentation fault error. The command is

docking_protocol.linuxgccrelease -partners A_B -docking_local_refine -database $ROSETTA_DB -in:file:l list.txt -ex1 -ex2aro -use_input_sc -out:file:silent decoys_high_res_refinement.silent -out:file:silent_struct_type binary -out:path:score score_high_res_refinement.sc -out:prefix high_res_ref_ -out:nstruct 100

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slurm not availble

Category: 
Compilation

Good afternoon,

I am attemtpting to compile according to item 1.5.1 at https://csrosetta.chemistry.ucsc.edu/node/1354...

$ module load   python/2.7 slurm openmpi/gcc/64

however slurm is not available. The cluster uses PBSPro. Can anyone suggest a work-around?

Thanks - Dave Morgan Ph.D., Colbert Lab, NDSU 

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Problem with protein and ligand preparation before ligand docking.

Category: 
Docking

Hello,

I have a problem with cleaning my protein before ligand docking. I use the command clean_pdb.py 1i09 A to download and clean GSK-3, but the final structure has some missing residues, even more than the initial structure in the protein data bank. There is no gap in the AA sequence when open the structure as a text file, but using PyMol, there are dotted lines instead of solid lines in some areas of the structure. I have uploaded the initial and the cleaned PDB files for your consideration.

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