Re: [COOT] refining/regularizing a ligand I built

2013-06-18 Thread Paul Emsley
On 06/18/2013 02:30 PM, F.Xavier Gomis-Rüth wrote: Hi all, how do I prevent that when reading in a new molecule, e.g. by PDB fetching, the screen is centered on the new molecule's center but stays where it was before? pressing the 'U' key will undo the move but if you think about it in

Re: [COOT] refining/regularizing a ligand I built

2013-04-05 Thread Bernhard Lohkamp
The reminiscence to the procheck plot comes from the default 10 degree block size in Coot rather than using a smooth curve as in molprobity. But you can change this if you like. It wont change your outliers though (*) ;-) . See: http://www.biop.ox.ac.uk/coot/doc/coot/Ramachandran-Plots.html

Re: [COOT] refining/regularizing a ligand I built

2013-04-04 Thread Bernhard Lohkamp
The Ramachandran plot in Coot is not based on PROCHECK, it never was!!! It is based on the molprobity one, however it needs updating and currently not based on the latest distribution (*). B (*) a Clipper/Kevin thing for the interested... Paul, is it planned to replace the Ramachandran

Re: [COOT] refining/regularizing a ligand I built

2013-03-25 Thread Paul Emsley
On Wed, 2013-03-20 at 13:24 +, Anat Bashan wrote: Hi All, I build a ligand that is partly RNA and Partly a protein chain. In between I have a special nucleotide with a N bound to C3' (instead of O3'). it is : CC-PPU-Ala-Phe-Val. I have links in the .pdb file and the PPU is a known

Re: [COOT] refining/regularizing a ligand I built

2013-03-24 Thread Anat Bashan
HI Jan, I did use sphere but it does not help since my ligand is still breaking apart. I attached the pdb file of the ligand for you to look at and maybe help me to solve this issue. Thanks, Anat. -Original Message- From: ing. Jan Stránský [mailto:stran...@imc.cas.cz] Sent: Friday,

Re: [COOT] refining/regularizing a ligand I built

2013-03-22 Thread ing. Jan Stránský
Hi Anat, have you tried Sphere refine? Jan On 03/20/2013 02:24 PM, Anat Bashan wrote: Hi All, I build a ligand that is partly RNA and Partly a protein chain. In between I have a special nucleotide with a N bound to C3' (instead of O3'). it is : CC-PPU-Ala-Phe-Val. I have links in the .pdb

[COOT] refining/regularizing a ligand I built

2013-03-20 Thread Anat Bashan
Hi All, I build a ligand that is partly RNA and Partly a protein chain. In between I have a special nucleotide with a N bound to C3' (instead of O3'). it is : CC-PPU-Ala-Phe-Val. I have links in the .pdb file and the PPU is a known ligand to COOT. My links connect the N3' of the PPU with the