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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Received on Sat May 31 2014 - 06:30:02 PDT
