From: Wei Chen (gtg553p_at_mail.gatech.edu)
Date: Sat May 28 2005 - 20:42:40 CDT
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
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