* This file is enrotate.inp.
* Usage, charmm <enrotate.inp >enrotate.out.
* Replace aij in rotate and translate commands with appropriate numeric values.
* Input files, top_all27_prot_na.rtf, par_all27_prot_na.prm, protein.pdb from
*  fixpdb.awk with segid of prot.
* Reads protein.pdb, outputs rotprot.pdb, reports coordinate limits.
* 

! Open and read the topology and parameter files.
open read card unit 20 name "top_all27_prot_na.rtf" 
read rtf card unit 20
close unit 20

open read card unit 20 name "par_all27_prot_na.prm" 
read parameter card unit 20
close unit 20

! Read sequence, generate arrays, read coordinates.
open read unit 21 card name "protein.pdb" 
read sequence pdb unit 21

generate prot setup 
rewind unit 21

read coordinate pdb offset -18 unit 21
close unit 21

! Rotate and translate the protein.
coordinate rotate matrix select all end
  a00 a01 a02
  a10 a11 a12
  a20 a21 a22

coordinate translate select all end XDIR a03 YDIR a13 ZDIR a23

! Write out the coordinates of the translated and rotated protein.
open write unit 30 card name transrot.pdb
write coordinates pdb select all end unit 30
* Coordinates of all atoms in protein, pdb format
*

! Determine properties of the protein, including min and max values of x, y, and z.
coordinate statistics select all end

! Display min and max x, y, and z values on monitor.
system -
"echo Xmin=?XMIN Xmax=?XMAX $'\n'Ymin=?YMIN Ymax=?YMAX $'\n'Zmin=?ZMIN Zmax=?ZMAX > /dev/tty"

stop