Subject: pdbqs and pdbq in AUTODOCk 3.0.5

From: "Deepangi Pandit" <[email-masked]>
Date: Tue, 23 Jul 2002 15:46:05 -0400

Hello Everybody:
                I have a question regarding formats of macromolecule file, 
which we have to covert from one format to another while performing docking 
using AutoDock.

Please be free to correct me if I am wrong but as far as I understand 
macromolecule in pdbq file is with is with partial charge and in pdbqs it is 
with solvation parameters for macromolecule but I do not understand one 
thing that when I observe pdbqs using SYBYL why pdbqs has amino acids in the 
form: -

Glu83
Glu83
Glu83
Glu83- Glu 83- Glu 83- Glu 83
Val84
Val84
Val84
Val84- Val84- Val84- Val84

and so on.....

Thank you very much for your time.

Deepangi

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