one more question

[Chris Rebert]

On Tue, Jul 14, 2009 at 11:13 PM, <amrita at iisermohali.ac.in> wrote:
>
> Dear all,
>
> Just one more thing i want to ask that suppose i have a file like:---
>
>
>  47     8   ALA       H     H      7.85     0.02     1
>  48     8   ALA       HA    H      2.98     0.02     1
>  49     8   ALA       HB    H      1.05     0.02     1
>  50     8   ALA       C     C    179.39      0.3     1
>  51     8   ALA       CA    C     54.67      0.3     1
>  52     8   ALA       CB    C     18.85      0.3     1
>  53     8   ALA       N     N    123.95      0.3     1
> 107    15   ALA       H     H      8.05     0.02     1
> 108    15   ALA       HA    H      4.52     0.02     1
>
> now what i want that i will make another file in which first it will write
> the position of ALA lets say 8 then its name ALA and then the chemical
> shift value for only three atoms C,CA and CB.
>
> Means it will be someting like:
>
> 8  ALA  C = 179.39  CA = 54.67  CB = 18.85
>
> I tried but its not coming.

Surely a colleague at IISER Mohali's Computer Science department
should be able to help you?

Cheers,
Chris
-- 
http://blog.rebertia.com