[Jmol-developers] Re: Jmol improvements in PDB element type recognition

[Jaime P. <Jai...@we...>]

According to Miguel:
> Q: Jan, can you find me an entry with FORMUL records that include a
> continuation onto a second line? If it is not easy to do then do not do

I found 5039 different ligands/hetgroups in the latest release of PDB
and none seems to have a two lines FORMUL record.

The longests FORMUL have eight 'components':

 FORMUL      CUB    C5 H9 N1 O2 S1 CU1 MO1 4+      PDB id 1N62
 FORMUL      FTP    C12 H13 N4 O4 F3 P1 S1 1-      PDB id 1G4T
 FORMUL      PTE    C20 H29 N10 O14 MG1 P2 S4 W1   PDB id 1AOR, 1B4N
 FORMUL      PTT    C21 H23 N10 O13 MG1 P2 S4 W1   PDB id 1B25

You may take a look to the groups at

  http://bip.weizmann.ac.il/oca-bin/send-het?FTP
  http://bip.weizmann.ac.il/oca-bin/send-het?PTE
  http://bip.weizmann.ac.il/oca-bin/send-het?PTT

BTW, the FORMUL record is present in about 86.7 % of the PDB entries,
as reported by pdbRecNames (http://bip.weizmann.ac.il/oca-bin/pdbRecNames)

Jaim
-- 
 Dr Jaime Prilusky                      | Jai...@we...
 R&D Bioinformatics and Data Management |
 Weizmann Institute of Science          | fax: 972-8-9344113
 76100 Rehovot - Israel                 | tel: 972-8-9344959

 info URL http://bip.weizmann.ac.il/staff/jaime_prilusky.html
 OCA is at http://bip.weizmann.ac.il/oca/