Documentation

			PDBCAT

Intro:

  The Brookhaven Protein Data Bank stores atomic coordinate information
for protein structures in a column based format.  This is designed to
be read easily read by FORTRAN programs.  Indeed, if you get the
format description (from anonymous ftp to ftp.pdb.bnl.gov, the file
/pub/format.desc.ps) they show the single input line needed to read
each record type.
  However, I am a C/C++ programmer in the Unix environment.  It is a
easier for me to deal with field based input than column based ones.
If the fields are white space delimited I can easily use awk and perl
to manipulate the coordinate information.  So I needed some way to
convert the ATOM and HETATM records of PDB files from the standard
column based format to a field based one and back again.  It needed
to denote missing fields if they exist.
  That converter is `pdbcat'.

Usage:

pdbcat {-fields | -columns} [[-f] files]

  Read any pdb file from stdin or list of files and convert the
 data to either a column based or field based pdb file.  A '#'
 represents an empty field.  This is useful for field based 
 tools like awk.  The default output is 'columns'.

How to Install:
  1) uncompress and untar the source

% cat pdbcat_1.tar.Z | uncompress | tar -xf -

  2) change to the pdbcat directory and run make

% cd pdbcat; make

  3) If it complains about not finding CC, then you'll
have to edit the Makefile and set CC equal to your local
C++ compilier, for instance, for gcc:

CC=gcc

  4) If there is a problem with strcasecmp, uncomment the
following line in the Makefile:

#DEF = -DNOSTRCASECMP

    update the time stamp on the file Common.C

% touch Common.C

    and run make again

Warning:

 This does not actually parse the PDB format.  Instead, it parses the
X-PLOR variant.  This variant has a 4 column (instead of 3 column)
residue name field, and a special "segment name" field from 
columns 73 to 76.  While X-PLOR ignores the 1 character "chain
identifier", this program does not.

Examples:

Here are some examples of pdbcat combined with awk.

Find the centroid:

% pdbcat -fields polio.pdb | awk '{num++; x+=$10; y+=$11; z+=$12} 
     END {print "Centroid is:", x/num, y/num, z/num}'
Centroid is: 31.0427 37.0688 120.05


Move the data by a certain amount

(in this case, -31.0427 -37.0688 -120.05) Special note, the print statement by itself
prints the whole line. Also note that I can change a field by just as if it was a varable. 

% head -3 polio.pdb
ATOM      1  HT1 GLY     6       8.960  50.028  85.307  1.00   .00      VP1 
ATOM      2  HT2 GLY     6       8.912  51.471  86.202  1.00   .00      VP1 
ATOM      3  N   GLY     6       8.420  50.899  85.486   .50 51.30      VP1 

% pdbcat -fields polio.pdb | awk '{$10 -= 31.0427; $11 -= 37.0688; 
          $12 -= 120.05; print }' | pdbcat | head -3 
ATOM      1 HT1  GLY     6     -22.083  12.959 -34.743  1.00  0.00      VP1    
ATOM      2 HT2  GLY     6     -22.131  14.402 -33.848  1.00  0.00      VP1    
ATOM      3 N    GLY     6     -22.623  13.830 -34.564  0.50 51.30      VP1    


Select all atoms within some distance of a certain position

In my case, I want the atoms withing 5 angstroms of the CA of SPH 

% grep SPH pdb2plv.pdb | grep CA
HETATM 6870  CA  SPH     0      33.929  52.255 115.739  1.00 51.30      2PLV7137
% pdbcat -fields pdb2plv.pdb | awk '($10-33.929)*($10-33.929)+($11-52.255)*
       ($11-52.255)+($12-115.739)*($12-115.739) < 5*5' | pdbcat
ATOM    839 CE2  TYR 1 112      30.226  50.647 118.178  1.00 26.17      2PLV   
ATOM   1594 CB   TYR 1 205      32.194  49.384 112.315  1.00 10.74      2PLV   
ATOM   1597 CD2  TYR 1 205      32.262  51.768 111.409  1.00 11.01      2PLV   
ATOM   1602 N    SER 1 206      35.177  48.403 113.360  1.00 12.89      2PLV   
[...]


  Written by Andrew Dalke  of the Theoretical
Biophysics Group, Beckman Institute, University of Illinois.
None of us are liable for any bugs, errors, or misconceptions.
You may use this program freely and for free for non-comercial
use.  You may redistribute and modify the code as long as I am
given credit for my part of the work.

Bugs

% head -3 polio.pdb
ATOM      1  HT1 GLY     6       8.960  50.028  85.307  1.00   .00      VP1
ATOM      2  HT2 GLY     6       8.912  51.471  86.202  1.00   .00      VP1
ATOM      3  N   GLY     6       8.420  50.899  85.486   .50 51.30      VP1

% pdbcat -fields polio.pdb | awk '{$10 -= 31.0427; $11 -= 37.0688;
          $12 -= 120.05; print }' | pdbcat | head -3
ATOM      1 HT1  GLY     6     -22.083  12.959 -34.743  1.00  0.00      VP1
ATOM      2 HT2  GLY     6     -22.131  14.402 -33.848  1.00  0.00      VP1
ATOM      3 N    GLY     6     -22.623  13.830 -34.564  0.50 51.30      VP1