Hot Sites for Heteros in Sweden $$$$$ (just kidding !)

Gerard 'CD' Kleywegt GERARD at XRAY.BMC.UU.SE
Tue Jul 15 12:33:14 EST 1997


Don't delete and unsubscribe yet !

The option in XPLO2D to generate X-PLOR dictionaries for hetero
entities has been improved.  Check the manual at:

  http://alpha2.bmc.uu.se/~gerard/manuals/xplo2d_man.html

Improved X-PLOR dictionaries for more than 1,000 hetero compounds
have been generated and are available from:

  http://alpha2.bmc.uu.se/xhet/

(They will be mirrored at Yale soon (Paul ?).)

The XDICT server, to generate X-PLOR dictionaries for your own
hetero compounds has also been improved; see:

  http://alpha2.bmc.uu.se/~gerard/servers/xdict.html

A new WWW service is available which will do some simple checks
on the geometry of hetero compounds.  Go to:

  http://alpha2.bmc.uu.se/~gerard/servers/hetze.html

More information related to hetero compounds can be found at:

  http://alpha2.bmc.uu.se/~gerard/manuals/hetero.html

For the crystallographers: an example X-PLOR input file to
set up systematic SA omit calculations for your whole molecule
(e.g., leaving out 10 residues at a time) can be found at

  ftp://alpha2.bmc.uu.se/pub/gerard/omac/rs_rfree_zone.inp

There is also an accompanying C-shell script which generates:
(1) a MAPMAN input file to mappage all the systematic omit files, and
(2) an O macro to go through the results (and to calculate "real-space
    Rfree" values, i.e. real-space fit values inside each residue's
    own omit density)
This script is at:

  ftp://alpha2.bmc.uu.se/pub/gerard/omac/dsn6.csh


Enjoy !

--cd




More information about the X-plor mailing list