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buildModel.pl
Usage
usage: buildModel.pl [options] [fastaFile] options: [-models value] [-maxloop value] [-verbose] [-nocenter] [-stats file] [-pdbdir name]
Description
This script is used for template-based structure prediction. It takes an alignment file in FASTA file as input, finds the PDB template, builds
a homology model and adds missing (loop) residues via Modeller.
A typical input file is expected to look as follows:
>TARGET RPRCFFDIAINNQPAGRVVFELFSDVCPKTCENFRCLCTGEKGTGKSTQKPLHYKSCLFHRVVKDFMVQGGDFSEGNGRGGESIYGGFFEDESFAVKHNAAFLLSMANRGKDTNGSQFFITTKPTPHLDGHHVVFGQVISGQEVVREIENQKTDAASKPFAEVRILSCGELIP >1IHG_A ::4e-96::61::Chain A, Bovine Cyclophilin 40, Monoclinic Form NPRVFFDVDIGGERVGRIVLELFADIVPKTAENFRALCTGEKGIGPTTGKPLHFKGCPFHRIIKKFMIQGGDFSNQNGTGGESIYGEKFEDENFHYKHDKEGLLSMANAGSNTNGSQFFITTVPTPHLDGKHVVFGQVIKGMGVAKILENVEVK-GEKPAKLCVIAECGEL..
Note the PDB code and chain ID in the third line. A properly formatted file
can be generated with the psiblast.pl tool from PSI-Blast output.
For this tool to work, it is necessary to have a local copy of the PDB (or
at least a directory where the structures for the needed templates are
present) either at the location pointed to by the environment variable PDBDIR or given through the option -pdbdir.
Furthermore, Modeller needs to be installed and available. The script will
try to guess the location of the Modeller script that can be called with
a Modeller input file, but it is better
to provide the location through the environment variable MODELLEREXEC.
Options
- -help
- usage information
- -models value
- number of models to generate (only the best model is returned)
- -maxloop value
- maximum loop size to model automatically
- -verbose
- extensive output about various steps of the modeling protocol
- -nocenter
- do not center resulting structure
- -stats file
- generate a file with information about the generated model(s)
- -pdbdir name
- directory where PDB database is located
Examples
buildModel.pl -models 3 alignment
generate three template-based model according to the given alignment and return the best model
ATOM 1 N ARG 1 -0.147 20.265 18.017 0.00 0.00 1SG ATOM 2 CA ARG 1 0.690 19.995 17.181 0.00 0.00 1SG ATOM 3 CB ARG 1 1.286 21.273 16.588 0.00 0.00 1SG ATOM 4 CG ARG 1 0.360 22.003 15.629 0.00 0.00 1SG ATOM 5 CD ARG 1 -0.938 22.404 16.312 0.00 0.00 1SG ATOM 6 NE ARG 1 -1.797 21.251 16.574 0.00 0.00 1SG ATOM 7 CZ ARG 1 -1.718 20.493 17.663 0.00 0.00 1SG ATOM 8 NH1 ARG 1 -0.817 20.765 18.597 0.00 0.00 1SG ATOM 9 NH2 ARG 1 -2.542 19.465 17.816 0.00 0.00 1SG ATOM 10 C ARG 1 1.609 19.459 17.187 0.00 0.00 1SG ...