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3 results for “ActivePapers”
Protein secondary-structure description with a coarse-grained model: code and datasets in ActivePapers format
<p>This file contains the supplementary material for the publication</p> <p><em>Protein secondary-structure description with a coarse-grained model</em><br /> by Gerald R. Kneller and K. Hinsen<br /> http://dx.doi.org/10.1107/S1399004715007191<br /> Acta Cryst. (2015). D<strong>71</strong>, 1411-1422</p> <p><strong>Datasets in this file</strong></p> <p>1) ScrewFit and ScrewFrame parameters for ideal secondary-structure elements</p> <p> Scripts:<br /> /code/import_ideal_structures<br /> /code/analyze_ideal_structures</p> <p>1.1) The PDB files generated with Chimera</p> <p> /data/ideal_structures/3-10.pdb<br /> /data/ideal_structures/alpha.pdb<br /> /data/ideal_structures/beta-antiparallel.pdb<br /> /data/ideal_structures/beta-parallel.pdb<br /> /data/ideal_structures/pi.pdb</p> <p>1.2) The corresponding MOSAIC datasets</p> <p> /data/ideal_structures/3-10<br /> /data/ideal_structures/alpha<br /> /data/ideal_structures/beta-antiparallel<br /> /data/ideal_structures/beta-parallel<br /> /data/ideal_structures/pi</p> <p>1.3) The ScrewFit parameters</p> <p> /data/ideal_structures/screwfit/3-10<br /> /data/ideal_structures/screwfit/alpha<br /> /data/ideal_structures/screwfit/beta-antiparallel<br /> /data/ideal_structures/screwfit/beta-parallel<br /> /data/ideal_structures/screwfit/pi</p> <p>1.4) The ScrewFrame parameters</p> <p> /data/ideal_structures/screwframe/3-10<br /> /data/ideal_structures/screwframe/alpha<br /> /data/ideal_structures/screwframe/beta-antiparallel<br /> /data/ideal_structures/screwframe/beta-parallel<br /> /data/ideal_structures/screwframe/pi</p> <p><br /> 2) Statistics for ScrewFit and ScrewFrame parameters computed<br /> for the ASTRAL SCOPe subset with less than 40% sequence identity.</p> <p> Scripts:<br /> /code/astral_analysis<br /> /code/fit_rho_distributions<br /> /code/plot_histograms</p> <p>2.1) The ASTRAL database (link to published ActivePaper)</p> <p> /data/astral_2.04</p> <p>2.2) The histograms for the ScrewFit and ScrewFrame parameters<br /> for the all-alpha and all-beta subsets</p> <p> /data/histograms/astral_alpha/screwfit<br /> /data/histograms/astral_alpha/screwframe</p> <p> /data/histograms/astral_beta/screwfit<br /> /data/histograms/astral_beta/screwframe</p> <p>2.3) The Gaussians fitted to the peaks in the distributions for rho</p> <p> /data/fitted_rho_distributions/screwfit<br /> /data/fitted_rho_distributions/screwframe</p> <p>2.4) Plots</p> <p> /documentation/delta.pdf<br /> /documentation/delta_q.pdf<br /> /documentation/delta_r.pdf<br /> /documentation/p.pdf<br /> /documentation/rho-detail.pdf<br /> /documentation/rho.pdf<br /> /documentation/sigma.pdf<br /> /documentation/tau.pdf</p> <p><br /> 3) Comparison of secondary-structure identification between ScrewFrame<br /> and DSSP.</p> <p> Script:<br /> /code/compare_secondary_structure_assignments<br /> /code/plot_histograms</p> <p>3.1) The histograms of the lengths of secondary-structure elements</p> <p> /data/histograms/secondary_structure/length-alpha-dssp<br /> /data/histograms/secondary_structure/length-alpha-screwframe<br /> /data/histograms/secondary_structure/length-beta-dssp<br /> /data/histograms/secondary_structure/length-beta-screwframe</p> <p>3.2) The 2D histograms of the number of residues inside identified<br /> secondary-structure elements</p> <p> /data/histograms/secondary_structure/n-alpha<br /> /data/histograms/secondary_structure/n-beta</p> <p>3.3) The distribution of rho inside alpha helices</p> <p> /data/histograms/secondary_structure/rho-alpha-dssp</p> <p>3.3) Plots</p> <p> /documentation/lengths-alpha.pdf<br /> /documentation/lengths-beta.pdf<br /> /documentation/n-alpha.pdf<br /> /documentation/n-beta.pdf<br /> /documentation/rho-alpha-dssp.pdf</p> <p><br /> 4) Illustration for myoglobin and VADC-1</p> <p> Scripts:<br /> /code/import_myoglobin_vdac<br /> /code/analyze_myoglobin<br /> /code/analyze_vdac<br /> /code/perturbation_analysis</p> <p>4.1) Imported structures in MOSAIC format:<br /> PDB code 1A6G for myoglobin<br /> PDB code 2K4T for VDAC-1</p> <p> /data/myoglobin<br /> /data/VDAC-1</p> <p>4.2) Plots showing rho and delta</p> <p> /documentation/rho-myoglobin.pdf<br /> /documentation/delta-myoglobin.pdf</p> <p>4.3) Tube models for visualization with Chimera</p> <p> /documentation/myoglobin-tube.bld<br /> /documentation/VDAC-1-tube.bld</p> <p>4.4) Sensitivity to perturbations in the coordinates</p> <p> /documentation/rho-perturbed-myoglobin.pdf<br /> /documentation/delta-perturbed-VDAC-1.pdf<br /> /documentation/rho-perturbed-myoglobin.pdf<br /> /documentation/delta-perturbed-VDAC-1.pdf<br /> /documentation/myoglobin-perturbation.pdf<br /> /documentation/VDAC-1-perturbation.pdf</p> <p>5) Analysis of CA-only structures in the PDB</p> <p> Scripts:<br /> /code/ca_analysis<br /> /code/import_calpha_structures<br /> /code/plot_histograms</p> <p>5.1) Imported CA-only structures in MOSAIC format</p> <p> /data/pdb_ca_only_structures</p> <p>5.2) Histograms for ScrewFrame parameters</p> <p> /data/histograms/ca_only_structures</p> <p>5.3) Plots</p> <p> /documentation/delta_ca.pdf<br /> /documentation/delta_q_ca.pdf<br /> /documentation/delta_r_ca.pdf<br /> /documentation/p_ca.pdf<br /> /documentation/rho_ca.pdf<br /> /documentation/sigma_ca.pdf<br /> /documentation/tau_ca.pdf</p> <p> </p>
ASTRAL-SCOPe subset 2.04 in ActivePapers format
<p>This ActivePaper contains the structures in version 2.04 of the ASTRAL SCOPe subset with less than 40% sequence identity. For more information about ASTRAL and SCOPe, see</p> <p> http://scop.berkeley.edu/astral/</p> <p>Each ASTRAL entry describes a domain from a protein structure in the PDB. This ActivePaper contains these domains in the MOSAIC HDF5 format. For more information about MOSAIC, see</p> <p> http://mosaic-data-model.github.io/</p> <p>The structures are arranged by its SCOPe classification. For example, ASTRAL entry d1v0aa1 is found under /data/b/18/1/30/d1v0aa1, because SCOPe classifies it as</p> <p> b: all-beta proteins<br /> b.18: Galactose-binding domain-like<br /> b.18.1: Galactose-binding domain-like<br /> b.18.1.30: CBM11</p> <p>For each entry, the ASTRAL database provides a reference to the PDB entry with chain and residue identifiers plus a sequence. The importlet in /code/import_structures reads this information, downloads the corresponding PDB entry in mmCIF format, extracts the domain, checks that its sequence matches the one given by ASTRAL, and stores the domain in MOSAIC format.</p> <p>For a small number of ASTRAL entries, this process failed for various reasons: mismatch between the ASTRAL reference and the PDB data, mismatch in the sequences, a mistake in the PDB mmCIF file, or unjustified hypotheses in the conversion script. The number of failures was deemed sufficiently small (28 failures out of 13042 entries) for not attempting a time-consuming in-detail analysis of each failure. The list of missing entries (generated automatically during the import process) can be found in this ActivePaper under /documentation/missing-entries.</p>
ActivePapers: hello, world
<p>ActivePapers examples for my blog post "ActivePapers: hello, world"</p>
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