Project name: 857fa6d119e6a7a

Chain sequence(s)	A: AKIKVRLRGGFLQHIIGA
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No

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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/857fa6d119e6a7a/tmp/folded.pdb                (00:00:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:00)

• Minimal score value: -1.5648
• Maximal score value: 3.0381
• Average score: 0.4262
• Total score value: 7.6709

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
1	A	A	-0.5779
2	K	A	-0.9572
3	I	A	0.5942
4	K	A	-0.6573
5	V	A	0.5178
6	R	A	-1.0934
7	L	A	0.0663
8	R	A	-1.5648
9	G	A	-1.1024
10	G	A	0.0178
11	F	A	1.7244
12	L	A	2.2438
13	Q	A	0.2633
14	H	A	0.3949
15	I	A	2.8570
16	I	A	3.0381
17	G	A	1.1524
18	A	A	0.7539

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	-0.1808	4.5484
4.5	-0.1726	4.5553
5.0	-0.1486	4.5747
5.5	-0.0891	4.6196
6.0	0.024	4.6931
6.5	0.1788	4.7704
7.0	0.3431	4.8221
7.5	0.5011	4.846
8.0	0.6534	4.8547
8.5	0.8027	4.8577
9.0	0.9492	4.8586