Project name: 242

Status: done

Started: 2026-05-10 09:28:58
Chain sequence(s) A: AAGDQLLALLAQAAALEQAGKWAEAAALYAQAAALAAALGAAATAALCAARAEACAAKAA
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:00:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9b40f27a080ee47/tmp/folded.pdb                (00:00:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:51)
Show buried residues
Minimal score value
-2.4693
Maximal score value
1.2062
Average score
-0.554
Total score value
-33.2374
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 -0.8715
2 A A -0.5152
3 G A -0.8080
4 D A -1.7224
5 Q A -1.1763
6 L A 0.0000
7 L A 0.6357
8 A A -0.1012
9 L A -0.0971
10 L A 0.3105
11 A A 0.1106
12 Q A -0.8436
13 A A 0.0000
14 A A -0.7518
15 A A -0.7642
16 L A -1.1559
17 E A -1.5806
18 Q A -1.4197
19 A A -0.9185
20 G A -1.5077
21 K A -2.0534
22 W A -1.3980
23 A A -1.2220
24 E A -2.0910
25 A A 0.0000
26 A A -1.5335
27 A A -0.8110
28 L A -0.6264
29 Y A 0.0000
30 A A -0.7554
31 Q A -0.7666
32 A A 0.0000
33 A A 0.1596
34 A A 0.0002
35 L A 0.1359
36 A A 0.0000
37 A A 0.4089
38 A A 0.5709
39 L A 0.9202
40 G A 0.1599
41 A A 0.2345
42 A A 0.3699
43 A A 0.4579
44 T A 0.6786
45 A A 0.4442
46 A A 0.6654
47 L A 1.2062
48 C A 0.0000
49 A A -0.5162
50 A A -0.7576
51 R A -1.7047
52 A A -1.7717
53 E A -2.4693
54 A A -1.7313
55 C A 0.0000
56 A A -1.4182
57 A A -1.2831
58 K A -1.9343
59 A A -1.2388
60 A A -0.3903
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 0.4208 2.3192 View CSV PDB
4.5 0.3582 2.3192 View CSV PDB
5.0 0.2806 2.3192 View CSV PDB
5.5 0.2021 2.3192 View CSV PDB
6.0 0.1388 2.3192 View CSV PDB
6.5 0.105 2.3192 View CSV PDB
7.0 0.1027 2.3192 View CSV PDB
7.5 0.1218 2.3192 View CSV PDB
8.0 0.152 2.3192 View CSV PDB
8.5 0.189 2.3192 View CSV PDB
9.0 0.2324 2.3192 View CSV PDB