Bob Hanson wrote: > Rolf, three questions: > > 1) Can you run the same analysis, restricting your search to ATOM > records? I'm guessing (hoping) that a lot of these are HETATM.
There are now additionally new versions available based only on "ATOM" records of pre-remediated files: 1) Unique atom name changes (580 entries, 5 KB) http://www.fli-leibniz.de/ImgLibPDB/tmp/pdb_remediation-atom_name_changes-atom_records-unique.txt 2) Residue specific atom name changes (2714 entries, 43 KB) http://www.fli-leibniz.de/ImgLibPDB/tmp/pdb_remediation-atom_name_changes-atom_records-residue_specific.txt 3) All atom name changes (8682747 entries, compressed, 86 MB) http://www.fli-leibniz.de/ImgLibPDB/tmp/pdb_remediation-atom_name_changes-atom_records-full.zip > > 2) Is there a way to detect that a file is remediated? For example, in a > remark? > It is indicated in "REMARK 4" described generally in "http://www.wwpdb.org/documentation/format23/remarks1.html#REMARK4"; and specifically for remediation in "http://www.wwpdb.org/documentation/format3.0.1-dif.pdf";. > 3) Can I do this sort of search myself online? > I don't know of any site that offers this. The analysis is quite "CPU expensive": parallelized in 10 portions it took about 2 hours for each portion. Regards, Rolf ------------------------------------------------------------------------- This SF.net email is sponsored by: Splunk Inc. Still grepping through log files to find problems? Stop. Now Search log events and configuration files using AJAX and a browser. Download your FREE copy of Splunk now >> http://get.splunk.com/ _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
