Hi all,
I am modelling a cytochrome and want to make a model with the heme heteroatoms in the model. I have been superimposing a heme from one of the templates but this doesn't work when I go to relax my model. I also see that Modeller can model heteroatoms but I cannot find a script that works, ie. when I put the command HETATM_IO = 1 or even on or zero (can't remember off hand which command is correct. Modeller goes ahead and builds models but without the heme moiety. Does anyone have a script that works for Modeller v6.3. I've already tried the one in the manual.
Brian O'Mahony Institut Municipal de Investigació Mèdica (IMIM) Pharmacology Research Unit Dr. Aiguader, 80 E-08003 Barcelona, Spain Tel: +34 - 93 225 25 97 E-mail: mailto:bomahony@imim.es Web: http//www.imim.es
O'MAHONY, BRIAN wrote: > I am modelling a cytochrome and want to make a model with the heme > heteroatoms in the model. I have been superimposing a heme from one > of the templates but this doesn't work when I go to relax my model. I > also see that Modeller can model heteroatoms but I cannot find a > script that works, ie. when I put the command HETATM_IO = 1 or even > on or zero (can't remember off hand which command is correct. > Modeller goes ahead and builds models but without the heme moiety. > Does anyone have a script that works for Modeller v6.3. I've already > tried the one in the manual.
The advanced example in the Modeller tutorial has a working usage of HETATM: see http://salilab.org/modeller/tutorial/advanced.html
Ben Webb, Modeller Caretaker
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Modeller Caretaker -
O'MAHONY, BRIAN