Heinz-Uwe,
For 0.95:
The inversion function was changed in version 0.95 to take advantage
of multiple picked atoms. To invert a center, Ctrl-middle-click to pick the
center atom as pk1 and two stationary atoms as pk2 and pk3. Then type
Ctrl-E to invert.
For 0.93:
Ctrl-middle-click to pick the center atom (pk1)
Ctrl-shift-left-click to pick the first stationary atom as (lb)
Ctrl-shift-right-click to pick the second stationary atom as (rb)
Ctrl-E to invert
It sounds to me like you're following the proper procedure for 0.93, so I am
a bit puzzled as to why it isn't working...
Cheers,
Warren
--
mailto:[email protected]
Warren L. DeLano, Ph.D.
Principal Scientist
DeLano Scientific LLC
Voice (650)-346-1154
Fax (650)-593-4020
> -----Original Message-----
> From: [email protected]
> [mailto:[email protected]] On Behalf Of
> Heinz-Uwe Hobohm
> Sent: Monday, May 10, 2004 4:09 AM
> To: PyMOLBB
> Subject: [PyMOL] L->D amino acid conversion using pymol
>
> Gents,
>
> I want to try to visualize a retro-enantio Conotoxin peptide
> (reverse sequence, all D-amino acids, sculpting) and visually
> compare surface charge to its normal L-amino acid counterpart
> using Pymol. I use Pymol 0.93 (fink compiled) on a Powerbook
> G4/667 with three-button mouse.
>
> Mutating residues using the mutation wizard works fine, but I
> get an error upon L->D conversion. Using the mouse, I
> understand from the reference manual the following procedure:
>
> Invert
> NOTE
> The invert function is usually bound to CTRL-E in editing mode.
> The default selections are (lb) and (rb), meaning that you
> can pick the atom to invert with CTRL-middle click and then
> pick the stationary atoms with CTRL-SHIFT/left-click and
> CTRL-SHIFT/right- click, then hit CTRL-E to invert the atom.
>
> After correctly following this mouse-procedure selecting
> c-alpha and nitrogen, an error-message says: invert error:
> couldn't find basis for inversion. The same applies when
> trying via command line (example for residue one):
>
> PyMOL> edit 1/ca
> PyMOL> invert 1/n, 1/ca
> invert error: couldn't find basis for inversion
>
> What am I doing wrong ?
>
> Kind regards
> Uwe Hobohm
> Heinz-Uwe Hobohm
>
