Miguel wrote:
this was an ugly PDB annotation, and it is not correct, because there is no continuation number in 17 & 18I make a mistake with the first 10 positions:-(
and the naming of N looks strange " N A" though the N is on the right
position.
and HEM546.O1A is identified as oxygen by Jmol, which is correct
This is the key to the answer.
This formula spans two lines. This is the first time that I have ever seen a formula that took more than one line. The code is only taking the second FORMUL record for HEM ...
123456789.12Xx__6789.123456789.123456789.123456789.123456789.123456789.123456Xx
FORMUL 4 HEM C34 H32 N4 O4 FE1 ++ .
1MBO 63
FORMUL 4 HEM O2
This one is overriding the previous FORMUL definition for HEM
Q: Why are there 2 definitions for HEM? Is it because the HEM can carry
two oxygens in its oxidized state?
the molecular O2 should better be an independent group like with 1f65 http://www.imb-jena.de/cgi-bin/SCOPlnk.exe?JMOL=1f65
Q: What is the meating of the ++ and the . in the first formula definitionI guess the charge from Fe 2+ and an electron which was donated from the basic HIS93 and because Fe 2++ removes the to central protons of the porphyrin leaving 2- to be delocalized ... don't discuss the side chains and delocalization at O2 1- .. Fe 3+
for HEM?
would result in a overall negative charge ?
((C34 H32 N4 O4 2-) (FE1 2+) 1-)
Regards, Jan
------------------------------------------------------- This SF.Net email is sponsored by BEA Weblogic Workshop FREE Java Enterprise J2EE developer tools! Get your free copy of BEA WebLogic Workshop 8.1 today. http://ads.osdn.com/?ad_id=4721&alloc_id=10040&op=click _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
