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[koranthala]

On Jul 15, 11:46 pm, amr... at iisermohali.ac.in wrote:
> Dear all,
>
> Sorry that I am disturbing you all again and again but this is the way I
> am trying to solve my problem:---
>
> >>> import re
> >>> exp = re.compile("CA")
> >>> infile = open("file1.txt")
> >>> for line in infile:
>
> ...     values = re.split("\s+", line)
> ...     if exp.search(line):
> ...        print ("%s %s CA = %s" %(values[2], values[3], values[6]))
> ...
>  with this it is giving the output like:----
>
> 8 ALA CA = 54.67
> 15 ALA CA = 52.18
> 21 ALA CA = 54.33
> 23 ALA CA = 55.84
> 33 ALA CA = 55.58
> 38 ALA CA = 54.33
>
> which is all right but i want CB and C value also in each row and it
> should take value from 5th column infront of them, file is something
> lookin 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
> 109    15   ALA       HB    H      1.29     0.02     1
> 110    15   ALA       C     C    177.18      0.3     1
> 111    15   ALA       CA    C     52.18      0.3     1
> 112    15   ALA       CB    C     20.64      0.3     1
> 113    15   ALA       N     N    119.31      0.3     1
> 154    21   ALA       H     H      7.66     0.02     1
> 155    21   ALA       HA    H      4.05     0.02     1
> 156    21   ALA       HB    H      1.39     0.02     1
> 157    21   ALA       C     C    179.35      0.3     1
> 158    21   ALA       CA    C     54.33      0.3     1
> 159    21   ALA       CB    C     17.87      0.3     1
> 160    21   ALA       N     N    123.58      0.3     1
> 169    23   ALA       H     H      8.78     0.02     1
> 170    23   ALA       HA    H      4.14     0.02     1
> 171    23   ALA       HB    H      1.62     0.02     1
> 172    23   ALA       C     C    179.93      0.3     1
> 173    23   ALA       CA    C     55.84      0.3     1
> 174    23   ALA       CB    C     17.55      0.3     1
> 175    23   ALA       N     N    120.16      0.3     1
> 232    33   ALA       H     H      7.57     0.02     1
> 233    33   ALA       HA    H      3.89     0.02     1
> 234    33   ALA       HB    H      1.78     0.02     1
> 235    33   ALA       C     C    179.24      0.3     1
> 236    33   ALA       CA    C     55.58      0.3     1
> 237    33   ALA       CB    C     19.75      0.3     1
> 238    33   ALA       N     N    121.52      0.3     1
> 269    38   ALA       H     H      8.29     0.02     1
> 270    38   ALA       HA    H      4.04     0.02     1
> 271    38   ALA       HB    H      1.35     0.02     1
> 272    38   ALA       C     C    178.95      0.3     1
> 273    38   ALA       CA    C     54.33      0.3     1
> 274    38   ALA       CB    C     18.30      0.3     1
> 275    38   ALA       N     N    120.62      0.3     1
>
> I just want that it will give output something like:-----
>
> 8  ALA  C = 179.39  CA = 54.67  CB = 18.85
> 15 ALA  C = 177.18  CA = 52.18  CB = 20.64
> 21 ALA  C = 179.35  CA = 54.33  CB = 17.87.....
>
> so first it will write the position of the amino acid(given by second
> column)then amino acid here it is ALA and then the corresponding value of
> C, CA and CB from 5th colum for each position of ALA.
>
> Amrita Kumari
> Research Fellow
> IISER Mohali
> Chandigarh
> INDIA

Hi,
   Can you try using the code which I suggested in the earlier thread?
   If you cannot use it to get the output, just point it out here, and
I will try to solve the issue.