Project name: 82BB

Status: done

Started: 2026-03-06 16:45:48
Chain sequence(s) A: EELEKLETEIRQIEWELYLLDIELKRLE
B: EELEKLETEIRQIEWELYLLDIELKRLE
input PDB
Selected Chain(s) A,B
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4ef1097812bb39/tmp/folded.pdb                 (00:03:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:49)
Show buried residues
Minimal score value
-4.2873
Maximal score value
1.2524
Average score
-1.5468
Total score value
-86.6217
Download the table (csv)

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 E A -3.4941
2 E A -3.5070
3 L A -2.7963
4 E A -4.0376
5 K A -3.7226
6 L A -2.4872
7 E A -3.2038
8 T A -2.9588
9 E A -3.0012
10 I A 0.0000
11 R A -2.6895
12 Q A -2.2020
13 I A -0.5995
14 E A -0.8681
15 W A -0.3402
16 E A -0.7548
17 L A 0.0771
18 Y A 0.9953
19 L A 1.2381
20 L A 0.2627
21 D A -0.2407
22 I A 0.0626
23 E A -0.8621
24 L A 0.0000
25 K A -2.7355
26 R A -2.4516
27 L A -0.8460
28 E A -2.5262
1 E B -3.6037
2 E B -3.6099
3 L B -2.8688
4 E B -4.2873
5 K B -3.9384
6 L B -2.4124
7 E B -2.7539
8 T B -2.6327
9 E B -2.6971
10 I B 0.0000
11 R B -2.0583
12 Q B -1.8837
13 I B -0.6227
14 E B -0.5979
15 W B -0.1450
16 E B -0.6571
17 L B 0.0330
18 Y B 0.9517
19 L B 1.2524
20 L B 0.1825
21 D B -0.6537
22 I B -0.0508
23 E B -0.9539
24 L B 0.0000
25 K B -2.9714
26 R B -2.5497
27 L B -0.8759
28 E B -2.5280
Download PDB file
View in 3Dmol

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 -1.1063 2.7262 View CSV PDB
4.5 -1.3648 2.5806 View CSV PDB
5.0 -1.7125 2.3763 View CSV PDB
5.5 -2.0831 2.1462 View CSV PDB
6.0 -2.4016 1.9234 View CSV PDB
6.5 -2.604 1.7394 View CSV PDB
7.0 -2.6698 1.6129 View CSV PDB
7.5 -2.6338 1.534 View CSV PDB
8.0 -2.5471 1.4801 View CSV PDB
8.5 -2.4405 1.4419 View CSV PDB
9.0 -2.3271 1.4265 View CSV PDB