Hi Charlie, Are you sure refmac won't sort this out for you ? If you just read the odd file in and write it out doing zero cycles, won't the atoms be ordered in the pdb convention ? Or is it O that does the trick or CNS?
Cheers, Boaz ----- Original Message ----- From: "Charles W. Carter, Jr" <car...@med.unc.edu> Date: Friday, August 20, 2010 18:52 Subject: [ccp4bb] rigorously compatible coordinate files To: CCP4BB@JISCMAIL.AC.UK > Is there a program that will read in a pdb coordinate file and > re-order the side chain atoms in each residue according to a > standard order? > > I've a program that compares two files for the same structure, > but requires that the order of the atoms be the same in both > cases. I'm using a variety of files in which the residue atoms > are ordered either main chain first or side-chain first. I've > not found a suitable program in the CCP4 suite, though one might > exist. MOLEMAN2 doesn't seem suitable, either. > > Thanks, > > Charlie > Boaz Shaanan, Ph.D. Dept. of Life Sciences Ben-Gurion University of the Negev Beer-Sheva 84105 Israel Phone: 972-8-647-2220 ; Fax: 646-1710 Skype: boaz.shaanan
