Project name: c97d32374136b4b [mutate: GA332A]

Chain sequence(s)	A: GAVVYSSGSLYFQ
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	GA332A
Energy difference between WT (input) and mutated protein (by FoldX)	2.44341 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c97d32374136b4b/tmp/folded.pdb                (00:00:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:23)

• Minimal score value: 0.1114
• Maximal score value: 4.1141
• Average score: 2.308
• Total score value: 27.6961

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
326	G	A	0.1558
327	A	A	2.0846
328	V	A	3.4063
329	V	A	4.1141
330	Y	A	2.9244
331	S	A	1.0375
332	A	A	1.1752	mutated: GA332A
333	S	A	2.3015
334	L	A	3.8515
335	Y	A	3.7497
336	F	A	2.7841
337	Q	A	0.1114

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	3.0067	5.54
4.5	3.0067	5.54
5.0	3.0067	5.54
5.5	3.0067	5.54
6.0	3.0067	5.54
6.5	3.0066	5.54
7.0	3.0066	5.5399
7.5	3.0066	5.5399
8.0	3.0064	5.5399
8.5	3.0059	5.5397
9.0	3.0041	5.539