Re: CCL:Difficulty while using babel
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 ?
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
----- 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
> 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
> CHINMOY RANJAN
> INDIAN INSTITUTE OF TECHNOLOGY