[COOT] Partial Occupancy, Alternative Conformations
Dear all, I am wondering if there's a quick way to set the occupancy for atoms with no (or too low) electron density. Furthermore, is there a way to save two different alternative conformations for the side chain of a residue? Thank you, Christian Rausch __ Biologische Chemie TU München Germany
Re: [COOT] Partial Occupancy, Alternative Conformations
Dear Christian, both tasks can be easily done with coot. To add an alternative conformation, use the Add alt conf button in the Calculate - Model/ Fit/Refine window, to change the occupancies of a residue, use Edit - Residue Info. Best regards, Dirk. Am 23.09.2008 um 11:21 schrieb Christian Rausch: Dear all, I am wondering if there's a quick way to set the occupancy for atoms with no (or too low) electron density. Furthermore, is there a way to save two different alternative conformations for the side chain of a residue? Thank you, Christian Rausch __ Biologische Chemie TU München Germany *** Dirk Kostrewa Gene Center, A 5.07 Ludwig-Maximilians-University Feodor-Lynen-Str. 25 81377 Munich Germany Phone: +49-89-2180-76845 Fax:+49-89-2180-76999 E-mail: [EMAIL PROTECTED] ***
Re: [COOT] Partial Occupancy, Alternative Conformations
I wonder if Chrisitan has a different definition of quick and easily... To trim[1] atoms that are below a given map level see Section 6.15 of the user manual: http://www.ysbl.york.ac.uk/~emsley/coot/doc/chapters/user-manual_6.html#SEC170 [1] delete or set to zero occupancy. Paul. Dirk Kostrewa wrote: Dear Christian, both tasks can be easily done with coot. To add an alternative conformation, use the Add alt conf button in the Calculate - Model/Fit/Refine window, to change the occupancies of a residue, use Edit - Residue Info. Best regards, Dirk. Am 23.09.2008 um 11:21 schrieb Christian Rausch: Dear all, I am wondering if there's a quick way to set the occupancy for atoms with no (or too low) electron density. Furthermore, is there a way to save two different alternative conformations for the side chain of a residue? Thank you, Christian Rausch __ Biologische Chemie TU München Germany *** Dirk Kostrewa Gene Center, A 5.07 Ludwig-Maximilians-University Feodor-Lynen-Str. 25 81377 Munich Germany Phone: +49-89-2180-76845 Fax: +49-89-2180-76999 E-mail:[EMAIL PROTECTED] ***
