Subject: RE-Autodock-.pdbq file format

From: Ng Pei Ling <[email-masked]>
Date: Wed, 1 May 2002 00:07:04 -0700 (PDT)

To my friends :
> 
> >From my .pdbq input file : 
> 
>     
> 
> ATOM     77 HH   TYR A   9      55.605  36.345 105.717  1.00  0.00  0.339 
> 
>  
> 
> ATOM    100 HH   TYR A  11      54.151  43.815  94.351  1.00  0.00  0.339  

> 
>  
> 
> ATOM    187 HG   SER A  20      60.564  40.971  88.857  1.00  0.00  0.310

> 
>  
> 
> 1. What is HH and  HG ? When assigning the charges for the residue 
for enzyme, the charges were missing for atom "H". But, for this HH and 
HG there are charges such as 0.339 and 0.310. 
> 
> 2. What is the meaning of   the column of 1.00 and 0.00 in the above 
3 line ? 

3. The  "55.605  36.345 105.717 " is cartesian coordinate ? These are the cartesian coordinates of residue TYR  in chain A? 
> Thanks for your answer. 

Miss Ng Pei Ling
School of Pharmaceutical Sciences,

University Sciences Malaysia,

Minden 11800, Penang, Malaysia.

Tel:604-6577888 
Fax:604-6570017

---------------------------------
Do You Yahoo!?
Yahoo! Health - your guide to health and wellness