From chemistry-request[ AT ]server.ccl.net Wed May 1 03:07:10 2002 Received: from web14901.mail.yahoo.com ([216.136.225.53]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g4177AA30308 for ; Wed, 1 May 2002 03:07:10 -0400 Message-ID: <20020501070704.12683.qmail-: at :-web14901.mail.yahoo.com> Received: from [161.142.14.4] by web14901.mail.yahoo.com via HTTP; Wed, 01 May 2002 00:07:04 PDT Date: Wed, 1 May 2002 00:07:04 -0700 (PDT) From: Ng Pei Ling Subject: RE-Autodock-.pdbq file format To: chemistry*- at -*ccl.net MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="0-2132879791-1020236824=:12647" --0-2132879791-1020236824=:12647 Content-Type: text/plain; charset=us-ascii 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 --0-2132879791-1020236824=:12647 Content-Type: text/html; charset=us-ascii

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


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