From chemistry-request@server.ccl.net Sat Jun  8 03:03:58 2002
Received: from uni-freiburg.de ([132.230.2.65])
	by server.ccl.net (8.11.6/8.11.0) with ESMTP id g5873vL26619
	for <chemistry@ccl.net>; Sat, 8 Jun 2002 03:03:57 -0400
Received: from [132.230.171.109] (account oliver.hucke@physchem.uni-freiburg.de HELO physchem.uni-freiburg.de)
  by uni-freiburg.de (CommuniGate Pro SMTP 3.5.9)
  with ESMTP-TLS id 7536575; Sat, 08 Jun 2002 09:03:56 +0200
Message-ID: <3D01ADFE.3E164409@physchem.uni-freiburg.de>
Date: Sat, 08 Jun 2002 09:10:54 +0200
From: Oliver Hucke <Oliver.Hucke@physchem.uni-freiburg.de>
X-Mailer: Mozilla 4.79 [en] (WinNT; U)
X-Accept-Language: en
MIME-Version: 1.0
To: Pedro A Reche <reche@research.dfci.harvard.edu>, chemistry@ccl.net
Subject: Re: solvent accessibility
References: <3D011467.FF7753ED@research.dfci.harvard.edu>
Content-Type: text/plain; charset=us-ascii
Content-Transfer-Encoding: 7bit

Dear Pedro,

the command WRITE_DATA of the program MODELLER calculates solvent
accessible surface areas for the complete amino acid, for the polar and
the apolar parts of the side chain, the complete side chain and the main
chain region of each residue in a pdb file. It also calculates the
solvent accessible surface area of each atom and prints it to a modified
pdb file.

Hope this helps.

Best,

Oliver


Pedro A Reche wrote:
> 
> Hi all,
> does anyone know of a good unix program to calculate the percentage of
> the area that is accessible/buried for every residue/side chain in a pdb
> file?
> 
> Cheers
> *******************************************************************
> PEDRO A. RECHE , pHD            TL: 617 632 3824
> Dana-Farber Cancer Institute,   FX: 617 632 4569
> Harvard Medical School,         EM: reche@research.dfci.harvard.edu
> 44 Binney Street, D1510A,       EM: reche@mifoundation.org
> Boston, MA 02115                URL:
> http://www.reche.org
> *******************************************************************
> 
> -= This is automatically added to each message by mailing script =-
> CHEMISTRY@ccl.net -- To Everybody  | CHEMISTRY-REQUEST@ccl.net -- To Admins
> MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH
> CHEMISTRY-SEARCH@ccl.net -- archive search    |    Gopher: gopher.ccl.net 70
> Ftp: ftp.ccl.net  |  WWW: http://www.ccl.net/chemistry/   | Jan: jkl@ccl.net

-- 
____________________________________________________________________________

Oliver Hucke
Inst. fuer Physikalische Chemie II
Universitaet Freiburg
Albertstr. 23a
D-79104 Freiburg

Tel. :  +49-761-203-5130 (/-6179)
Fax. :  +49-761-203-6189
email:  Oliver.Hucke@physchem.uni-freiburg.de
____________________________________________________________________________