Project name: cluster5

Status: done

Started: 2026-06-02 11:13:51
Chain sequence(s) A: DAEFRHDSGYEVHHQKLVFFAEDVGSNKGAIIGLMVGGVVIA
input PDB
Selected Chain(s) A
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]                                                (00:00:01)
[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                                          (00:00:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8398388fd7327c1/tmp/folded.pdb                (00:00:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:55)
Show buried residues
Minimal score value
-2.9566
Maximal score value
4.0099
Average score
0.2845
Total score value
11.9483
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 D A -1.9696
2 A A -1.4792
3 E A -1.8629
4 F A -0.5208
5 R A -2.8583
6 H A -2.8263
7 D A -2.9566
8 S A -1.7336
9 G A -1.2516
10 Y A -0.8549
11 E A -1.4590
12 V A -0.1900
13 H A -0.9707
14 H A -2.5524
15 Q A -1.9575
16 K A -2.4575
17 L A 3.4322
18 V A 3.6582
19 F A 4.0099
20 F A 2.8557
21 A A 0.9088
22 E A -1.0638
23 D A -1.1066
24 V A 1.9204
25 G A 2.0716
26 S A 1.7253
27 N A 0.4390
28 K A -1.7654
29 G A -0.5097
30 A A 1.3095
31 I A 2.4214
32 I A 2.5546
33 G A 1.6057
34 L A 1.3806
35 M A 1.3936
36 V A 2.1535
37 G A 1.1444
38 G A 1.0197
39 V A 2.7173
40 V A 2.2465
41 I A 2.3525
42 A A 0.9743
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 0.7352 7.8192 View CSV PDB
4.5 0.6369 7.7698 View CSV PDB
5.0 0.5162 7.7054 View CSV PDB
5.5 0.4057 7.6366 View CSV PDB
6.0 0.3338 7.5741 View CSV PDB
6.5 0.2998 7.5284 View CSV PDB
7.0 0.2823 7.5036 View CSV PDB
7.5 0.2664 7.4934 View CSV PDB
8.0 0.2507 7.4898 View CSV PDB
8.5 0.2395 7.4886 View CSV PDB
9.0 0.2385 7.4883 View CSV PDB