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From: "Tamas E. Gunda" <tamasgunda %-% at %-% tigris.klte.hu>
To: "chinmoy ranjan" <ranjan#* at *#iitk.ac.in>, <chemistry#* at *#ccl.net>
References: <000a01c0acfb$5403d540$c14c1fac $#at#$ CHINMOY>
Subject: Re: CCL:Difficulty  while using babel
Date: Mon, 19 Mar 2001 08:56:45 +0100
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Probably the some manual editing of the file would be necessary, for example the change ATOM label to
HETATM of the Mo atoms, and/or correct the atom type of the problematic atoms. It is difficult to say
without having seen the file.
Could you send me the pdb file to have a look on it ?

with regards

Dr Tamas E. Gunda

Research Group for Antibiotics of the Hungarian Acad. Sci.
University of Debrecen, POBox 36
H-4010 Debrecen, Hungary
tel.: (+36-52) 512 900/2472
fax: (+36-52) 512 914
e-mail: tamasgunda ^at^ tigris.klte.hu
home-page: www.klte.hu/~gundat/gunda.htm

----- Original Message ----- 
From: chinmoy ranjan <ranjan:~at~:iitk.ac.in>
To: <CHEMISTRY[ AT ]ccl.net>
Sent: Thursday, March 15, 2001 3:55 AM
Subject: CCL:Difficulty while using babel


> Hello All,
>   While trying to convert a pdb file to mol2 format using babel I get
> the following message without the job being done. The proytein molecule 
> has Mo at its active site .Could anyone suggest how to get around this 
> problem.
> 
> 
> 
> Unable to assign HYB type to atom 1333 type = N
> Unable to assign HYB type to atom 1334 type = N
> Unable to assign HYB type to atom 2344 type = N
> Unable to assign HYB type to atom 3638 type = Mo
> Unable to assign HYB type to atom 7294 type = Mo
> 
> Thanks
> 
> CHINMOY RANJAN
> INDIAN INSTITUTE OF TECHNOLOGY
> KANPUR