This function reads a PDB file and extracts data from it.
Usage
extractPDB(file.name, verbose = TRUE)
Arguments
file.name
name of the PDB file
verbose
logical, if TRUE prints the output from both functions read.pdb() and atom.select().
Details
The input PDB file is read. All C_{α} atoms are extracted. For each C_{α} atom the x-, y- and z-coordinates as well as the amino acid type and the B factor are extracted. The sequence length is compared to the number of C_{α} atoms in the PDB. For each chain of the protein the length is computed.
Value
Returns a list with the following components:
pdb
list of class “pdb” as originally extracted by read.pdb() in the bio3d package
seq
sequence according to the “SEQRES” entries of the PDB file
lseq
length of the extracted sequence seq
lca
number of C_{α} atoms
caseq
sequence data for the C_{α} selection
coords
matrix of coordinates for each C_{α} atom, the rows are the C_{α}'s, the columns are x, y, z
b
B factor for each C_{α}
chains
integer vector with the lengths of the different chains in the protein sequence
Note
Alternate and insert records in the PDB file are ignored. When removing alternate records a message is printed. Please check the PDB file.
If the number of C_{α} atoms lca and the length of the extracted sequence seq differ, a message is printed. It is not advisable to use any other parts of the BioPhysConnectoR-package until you have found an appropriate solution to deal with this problem in the pdb-file.
This function includes source code of the bio3d package.
R version 3.3.1 (2016-06-21) -- "Bug in Your Hair"
Copyright (C) 2016 The R Foundation for Statistical Computing
Platform: x86_64-pc-linux-gnu (64-bit)
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Type 'demo()' for some demos, 'help()' for on-line help, or
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> library(BioPhysConnectoR)
Loading required package: snow
Loading required package: matrixcalc
> png(filename="/home/ddbj/snapshot/RGM3/R_CC/result/BioPhysConnectoR/extractPDB.Rd_%03d_medium.png", width=480, height=480)
> ### Name: extractPDB
> ### Title: Extract Data from a PDB-File
> ### Aliases: extractPDB
> ### Keywords: IO
>
> ### ** Examples
>
> pdb<-extractPDB(system.file("1KZK.pdb", package = "BioPhysConnectoR"))
HEADER VIRAL PROTEIN, HYDROLASE 06-FEB-02 1KZK
PDB has ALT records, taking A only, rm.alt=TRUE
segid chain resno resid eleno elety
Stest "" "" "" "" "" "CA"
Natom "3019" "3019" "3019" "3019" "3019" "198"
* Selected a total of: 198 intersecting atoms *
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> dev.off()
null device
1
>