{% extends "index.html" %} {% block indexuniq %} {% endblock %} {% block header %}
Change the job status manually
Statuses done and error mean the program will no longer automatically try to guess what the status is. Set to running if you wish for the program to guess the actual status. |
Done Error Running |
Rerun this job
Delete the log and start the job again with the same settings and in the same working directory |
Rerun this job |
Delete this job
If you no longer need the data or just don't want this project to populate the queue page simply delete it. |
Remove from database Remove and delete files |
Working directory | {{info['working_dir']|safe}} |
Chain sequence(s) | {{info['chain_sequence']|safe}} |
Selected Chain(s) | {{",".join(info['chains'])}} |
Distance of aggregation | {{info['distance']}} Å |
FoldX usage | {{info['foldx']}} |
Dynamic mode | {% if info['dynamic']==1 %} Yes {% else %} No {% endif %} |
Automated mutations | {% if info['auto_mutation_used'] %} Yes {% else %} No {% endif %} |
Mutated residues | {{ ",".join(info['mutation'].values()) }} |
Energy difference between WT (input) and mutated protein (by FoldX) | {{info['mutt_energy_diff']}} kcal/mol
{% if info['mutt_energy_diff']|float > 1.0 %}
CAUTION: Your mutation/s can destabilize the protein structure {% endif %} |
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
residue index | residue name | chain | Aggrescan3D score | mutation |
---|---|---|---|---|
residue index | residue name | chain | Aggrescan3D score | |
{{row[0]}} | {{row[1]}} | {{row[2]}} | {{row[3]}} | {% if row[2]+row[0] in info['mutation'].keys() %}mutated: {{info['mutation'][row[2]+row[0]]}}{%endif %} |
CABS-flex predictions of flexibility of input structure
In dynamic mode, A3D analysis is performed on the set of models reflecting fluctuations of the input structure (predicted
by CABS-flex method, models are numbered from 0 to 11) and the input model.
Their A3D scores are provided below in the table.
The right panel presents comparison of the most aggregation prone model (with the highest A3D score, {{info['table']['avg']|round(4)}} in this case) with the input model
(the most aggregation prone model in blue, input in red) and RMSF plot which shows the extent of residue fluctuations in Angstroms (predicted by CABS-flex).
Model |
Average A3D Score |
|
{{model.split(".")[0]}} | {{info['avg_scores'][model]}} | View in 3Dmol |
Models were not found for this run. Use verbosity 2 or higher to save models when running Aggrescan3D from command line.
Model |
Average A3D Score |
{{model.split(".")[0]}} | {{info['avg_scores'][model]}} |
Automated mutations analysis
In the automated mutations mode A3D analysis is performed on the provided protein and
then residues are chosen based on their score as candidates for mutations and each of those is then mutated
into glutamic acid, lysine, aspartic acid and arginine. In this tab one can see the energetic and aggregation effects that the mutations had.
The results are stored in your project's work directory ({{info['working_dir']|safe}}}). Results for each mutant are stored
in files starting with the mutation code (for example {{info['autom_data'].keys()[0] + '.pdb' }}. A summary csv file can be
found in the working dir under the name of Mutations_summary.csv.
Mutant |
Energetic effect |
Score comparison |
|||
{{mutation}} | {{data[0]}} | {{data[2]}} | View |