Project name: 225

Status: done

Started: 2026-05-10 09:26:07
Chain sequence(s) A: AALVAQANALKNQALTLAKEGKIDEAIALYQQAKALFEQAGAAAEAAKCQEVIDVLQAAK
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 globular. Max 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                                          (00:01:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ea20161c4ddb44e/tmp/folded.pdb                (00:01:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:14)
Show buried residues
Minimal score value
-2.9613
Maximal score value
0.3093
Average score
-1.2295
Total score value
-73.7721
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 A A 0.3093
2 A A 0.2555
3 L A 0.0299
4 V A -0.1003
5 A A -0.0748
6 Q A -0.7809
7 A A 0.0000
8 N A -1.1321
9 A A -0.9013
10 L A -1.1037
11 K A -1.7441
12 N A -1.6482
13 Q A -1.3022
14 A A 0.0000
15 L A -0.5282
16 T A -1.3724
17 L A -2.0664
18 A A -2.0449
19 K A -2.5816
20 E A -2.9458
21 G A -2.5738
22 K A -2.7753
23 I A -2.3979
24 D A -2.9613
25 E A -2.6664
26 A A 0.0000
27 I A 0.0000
28 A A -1.2898
29 L A -1.1924
30 Y A 0.0000
31 Q A -1.6390
32 Q A -1.5716
33 A A 0.0000
34 K A -2.1087
35 A A -1.5237
36 L A -1.3164
37 F A 0.0000
38 E A -2.6271
39 Q A -2.0446
40 A A -1.1369
41 G A -1.3690
42 A A -0.9681
43 A A -1.1686
44 A A -0.9354
45 E A -1.8319
46 A A 0.0000
47 A A -1.8055
48 K A -2.8067
49 C A 0.0000
50 Q A -2.2326
51 E A -2.5447
52 V A -0.9764
53 I A 0.0000
54 D A -1.9355
55 V A 0.1616
56 L A -0.8242
57 Q A -1.6262
58 A A -0.7202
59 A A -0.7517
60 K A -1.8799
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.576 1.561 View CSV PDB
4.5 -0.6681 1.561 View CSV PDB
5.0 -0.792 1.561 View CSV PDB
5.5 -0.9258 1.561 View CSV PDB
6.0 -1.0385 1.561 View CSV PDB
6.5 -1.1042 1.561 View CSV PDB
7.0 -1.115 1.561 View CSV PDB
7.5 -1.0813 1.561 View CSV PDB
8.0 -1.0202 1.561 View CSV PDB
8.5 -0.9422 1.561 View CSV PDB
9.0 -0.85 1.561 View CSV PDB