Open this .dat file in Microsoft excel. By doing delimited for fixed width.
Then plot this.
On Sat, May 31, 2014 at 3:03 PM, Arunima Shilpi <writetoash28.gmail.com>
wrote:
> Dear Sir
>
> When I am trying to plot the interaction energy per residues using xmgrace,
> its not accepting the file format. The file generated is Final Results
> Decompostion.dat
>
> How to plot the graph using xmgrace.
>
> | Run on Thu May 29 18:33:25 2014
> || GB non-polar solvation energies calculated with gbsa=2
> idecomp = 1: Per-residue decomp adding 1-4 interactions to Internal.
> Energy Decomposition Analysis (All units kcal/mol): Generalized Born
> solvent
>
> DELTAS:
> Total Energy Decomposition:
> Residue | Location | Internal | van der Waals |
> Electrostatic | Polar Solvation | Non-Polar Solv. | TOTAL
>
> -------------------------------------------------------------------------------------------------------------------------------------------------------
> CYS 45 | R CYS 45 | 0.000 +/- 0.000 | -0.000 +/- 0.000 | 0.005
> +/- 0.004 -0.004 +/- 0.004 | 0.000 +/- 0.000 | 0.001 +/- 0.001
> ASP 451 | R ASP 451 | 0.000 +/- 0.000 | -0.053 +/- 0.008 | -0.783
> +/- 0.761 | 0.368 +/- 0.798 | 0.000 +/- 0.000 | -0.469 +/-
> 0.130
> PHE 453 | R PHE 453 | 0.000 +/- 0.000 | -3.569 +/- 0.492 | -1.710
> +/- 0.562 | 2.189 +/- 0.491 | -0.267 +/- 0.028 | -3.357 +/-
> 0.627
> SER 454 | R SER 454 | 0.000 +/- 0.000 | -1.050 +/- 0.279 | 0.344
> +/- 0.870 | -0.387 +/- 0.477 | -0.053 +/- 0.022 | -1.146 +/-
> 0.457
> LEU 459 | R LEU 459 | 0.000 +/- 0.000 | -0.192 +/- 0.098 | 0.063
> +/- 0.160 | 0.078 +/- 0.176 | -0.002 +/- 0.003 | -0.053 +/-
> 0.095
> ILE 475 | R ILE 475 | 0.000 +/- 0.000 | -0.538 +/- 0.169 | -0.030
> +/- 0.139 | 0.269 +/- 0.112 | -0.012 +/- 0.007 | -0.311 +/-
> 0.184
> GLU 476 | R GLU 476 | 0.000 +/- 0.000 | 0.460 +/- 1.148 | -21.217
> +/- 1.668 | 13.246 +/- 1.423 | -0.136 +/- 0.024 | -7.648 +/-
> 1.521
> MET 477 | R MET 477 | 0.000 +/- 0.000 | -2.658 +/- 0.446 | -0.219
> +/- 0.686 | 0.061 +/- 0.378 | -0.250 +/- 0.040 | -3.065 +/-
> 0.576
> TRP 478 | R TRP 478 | 0.000 +/- 0.000 | -1.085 +/- 0.216 | 0.634
> +/- 0.362 | 0.072 +/- 0.136 | -0.132 +/- 0.019 | -0.512 +/-
> 0.335
> ASP 498 | R ASP 498 | 0.000 +/- 0.000 | -0.364 +/- 0.671 | -6.016
> +/- 1.185 | 3.628 +/- 0.919 | -0.039 +/- 0.023 | -2.791 +/-
> 0.873
> CYS 499 | R CYS 499 | 0.000 +/- 0.000 | -0.773 +/- 0.500 | -2.840
> +/- 0.860 | 0.924 +/- 0.295 | -0.038 +/- 0.013 | -2.729 +/-
> 0.609
> ASN 500 | R ASN 500 | 0.000 +/- 0.000 | -0.260 +/- 0.109 | 0.547
> +/- 0.362 | -0.250 +/- 0.215 | -0.002 +/- 0.006 | 0.034 +/-
> 0.337
> GLY 530 | R GLY 530 | 0.000 +/- 0.000 | -0.100 +/- 0.018 | 0.444
> +/- 0.177 | -0.074 +/- 0.143 | -0.000 +/- 0.000 | 0.270 +/-
> 0.104
> GLY 531 | R GLY 531 | 0.000 +/- 0.000 | -0.844 +/- 0.363 | -1.831
> +/- 0.653 | 2.249 +/- 0.312 | -0.077 +/- 0.018 | -0.504 +/-
> 0.483
> GLU 574 | R GLU 574 | 0.000 +/- 0.000 | 1.199 +/- 1.036 | -18.284
> +/- 4.040 | 8.799 +/- 1.910 | -0.045 +/- 0.016 | -8.332 +/-
> 2.481
> ASN 882 | R ASN 882 | 0.000 +/- 0.000 | -0.615 +/- 0.283 | -0.070
> +/- 0.556 | 0.427 +/- 0.558 | -0.062 +/- 0.038 | -0.320 +/-
> 0.365
> ALA 883 | R ALA 883 | 0.000 +/- 0.000 | -0.528 +/- 0.273 | -1.573
> +/- 0.588 | 1.054 +/- 0.328 | -0.057 +/- 0.022 | -1.104 +/-
> 0.433
> VAL 884 | R VAL 884 | 0.000 +/- 0.000 | -0.639 +/- 0.271 | -0.324
> +/- 0.429 | 0.208 +/- 0.185 | -0.019 +/- 0.011 | -0.775 +/-
> 0.419
> DRG 905 | L DRG 1 | 0.000 +/- 0.000 | -21.215 +/- 2.335 | -51.775
> +/- 4.651 | 44.947 +/- 2.934 | -4.064 +/- 0.129 | -32.108 +/-
> 2.615
>
>
> Kindly guide me with the plot in xmgrace.
>
> Regards
> Arunima
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>
--
Thanks & Regards;
Soumendranath Bhakat
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Received on Sat May 31 2014 - 07:00:02 PDT
