Compare_shifts_torsion
Version 0.01
Script to compare experimental chemical shift data from a query protein against the database of smotifs with theoretical chemical shifts. The comparison consists of summing the weighted squared difference between the chemical shifts of the loop residues and up to 3 flanking secondary structure residues
INPUT ARGUMENTS 1) $pdb : 4-letter name of the folder where the experimental chemical shift data is stored 2) $havestructure : 0=no solved structure for RMSD comparison, 1=solved structure exists for RMSD comparison 3) $motnum : which smotif of the protein to compare (0=1st smotif, 1=2nd smotif, and so on)
INPUT FILES In the shift_weights/ folder: 1) tworanges.csv : A tab-delimited file containing the 5%-95% range of values for chemical shifts for each residue and atom type 2) A set of paired amino acid files (20x20=400 total, ranging from AA to YY) each containing the relative frequency that a given chemical shift value corresponds to an alpha-helical, beta-strand, or "other" configuration. Each of these files has a separate distribution for each of the six atom types.
In the <pdbcode> folder: 1) pred<pdbcode>.tab : Standard output file from TALOS+ with estimates of backbone torsion angles 2) <pdbcode>.out : Standard output file from generate_shifts.pl with information about each smotif
OUTPUT FILES In the <pdbcode> folder: 1) shiftcands<pdbcode><motnum>_<looplength><smotif type>.csv : File containing results of comparing the query smotif against the database. Includes the number of residues compared, the chemical shift difference value, the RMSD (if structure is included), the loop length, the smotif NID, the secondary structure RMSD, secondary structure lengths, and loop structural signatures for the query and database motif and their overlap.
Subroutine to compare chemical shifts and torsion angles between a query Smotif and a library Smotif test_motif($pdb,$havestructure,$motnum); Input arguments my $pdb=$ARGV[0]; #folder where the data is stored my $havestructure=$ARGV[1]; #1=solved structure exists (for RMSD comparison), 0=no solved structure my $motnum=$ARGV[2]; #smotif number to compare
Subroutine to convert phi-psi angles to a set of 11 structural features (used by Narcis when generating the smotif database
Subroutine to read chemical shifts from the file
Subroutine to compare two sets of chemical shifts by calculating the average weighted sum of squared differences
Subroutine to find if a scalar element appears in an array
Subroutine to generate a hash with the random coil values for backbone atoms (data from NMRPipe)
Subroutine to read values for the ranges for chemical shift values for each atom- and residue-type (from a file)
Subroutine to read values for the frequencies of chemical shift values in alpha-, beta-, or other configurations (from a file)
Subroutine to bin a value based on an increment
Fiserlab Members , <andras at fiserlab.org>
<andras at fiserlab.org>
Please report any bugs or feature requests to bug-. at rt.cpan.org, or through the web interface at http://rt.cpan.org/NoAuth/ReportBug.html?Queue=.. I will be notified, and then you'll automatically be notified of progress on your bug as I make changes.
bug-. at rt.cpan.org
You can find documentation for this module with the perldoc command.
perldoc Compare_shifts_torsion
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Copyright 2015 Fiserlab Members .
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To install SmotifCS, copy and paste the appropriate command in to your terminal.
cpanm
cpanm SmotifCS
CPAN shell
perl -MCPAN -e shell install SmotifCS
For more information on module installation, please visit the detailed CPAN module installation guide.