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 ?
 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