> I 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? Q: What is the meating of the ++ and the . in the first formula definition for HEM? Miguel ------------------------------------------------------- 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
