From: Charles McCallum (mmccallum_at_pacific.edu)
Date: Sun May 29 2005 - 12:48:59 CDT
It looks like you need to go through and rename some of them.
Your editor's "find and replace" command would come in handy here.
This should only take a few minutes.
Cheers,
Mike
On May 28, 2005, at 18:42, Wei Chen wrote:
> Hi, Pijush,
>
> The problem is that there are duplicate residue id# (like 100I,
> 100J,etc) in
> the original pdb file. So when I use psfgen to generate the psf file,
> only
> one is kept.
>
> Look below: TYR is 100I, AlA is 100J, etc.
>
> Only TYR can be kept in generated psf file.
>
>> ATOM 3039 N TYR B 100I
>> ATOM 3040 CA TYR B 100I
>> ATOM 3041 C TYR B 100I
>> ATOM 3042 O TYR B 100I
>> ATOM 3043 CB TYR B 100I
>> ATOM 3044 CG TYR B 100I
>> ATOM 3045 CD1 TYR B 100I
>> ATOM 3046 CD2 TYR B 100I
>> ATOM 3047 CE1 TYR B 100I
>> ATOM 3048 CE2 TYR B 100I
>> ATOM 3049 CZ TYR B 100I
>> ATOM 3050 OH TYR B 100I
>> ATOM 3051 H TYR B 100I
>> ATOM 3052 HH TYR B 100I
>> ATOM 3053 N ALA B 100J
>> ATOM 3054 CA ALA B 100J
>> ATOM 3055 C ALA B 100J
>> ATOM 3056 O ALA B 100J
>> ATOM 3057 CB ALA B 100J
>> ATOM 3058 H ALA B 100J
>> ATOM 3059 N MET B 100K
>> ATOM 3060 CA MET B 100K
>> ATOM 3061 C MET B 100K
>> ATOM 3062 O MET B 100K
>> ATOM 3063 CB MET B 100K
>> ATOM 3064 CG MET B 100K
>> ATOM 3065 SD MET B 100K
>> ATOM 3066 CE MET B 100K
>> ATOM 3067 H MET B 100K
>
> Thanks!
>
> Wei Chen
>
>
>
>
>
>
>
-- C. Michael McCallum http://chemistry.cop.uop.edu/cmccallum.html Associate Professor Department of Chemistry, UOP mmccallum .at. pacific .dot. edu (209) 946-2636 v / (209) 946-2607 fax
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:39:29 CST