Project name: ce5de7c797eb85c

Status: done

Started: 2026-06-25 23:46:56
Chain sequence(s) A: MKKKIISAILMSTVILSAAAPLSGASAACTGSTQHQCGEAEAKGPLGKPVEAEAKGPQGGHK
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                                          (00:00:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ce5de7c797eb85c/tmp/folded.pdb                (00:00:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:34)
Show buried residues
Minimal score value
-2.9419
Maximal score value
4.0823
Average score
-0.3582
Total score value
-22.2103
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 M A -0.5088
2 K A -2.1182
3 K A -2.5557
4 K A -1.8994
5 I A 0.1366
6 I A 0.8798
7 S A 0.6118
8 A A 1.5316
9 I A 3.3822
10 L A 3.8746
11 M A 3.6613
12 S A 3.0992
13 T A 3.1921
14 V A 4.0823
15 I A 3.9823
16 L A 3.1070
17 S A 1.7632
18 A A 1.7240
19 A A 1.3730
20 A A 0.8583
21 P A 0.3857
22 L A 1.2105
23 S A 0.2271
24 G A -0.1491
25 A A -0.0174
26 S A -0.2130
27 A A 0.0932
28 A A 0.2662
29 C A 0.1039
30 T A -0.1017
31 G A -0.5499
32 S A -0.7792
33 T A -1.2867
34 Q A -1.9820
35 H A -2.3136
36 Q A -2.2898
37 C A -1.4490
38 G A -2.1895
39 E A -2.9046
40 A A -2.1820
41 E A -2.9419
42 A A -2.0706
43 K A -2.3348
44 G A -1.3744
45 P A -0.3777
46 L A 0.4852
47 G A -0.6321
48 K A -1.4669
49 P A -0.6405
50 V A -0.0001
51 E A -1.7253
52 A A -1.4672
53 E A -2.6152
54 A A -2.0750
55 K A -2.6580
56 G A -2.0215
57 P A -1.6671
58 Q A -2.1646
59 G A -1.8666
60 G A -1.9843
61 H A -2.3152
62 K A -2.3528
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 0.1885 5.0911 View CSV PDB
4.5 0.1445 5.0911 View CSV PDB
5.0 0.0937 5.0911 View CSV PDB
5.5 0.062 5.0911 View CSV PDB
6.0 0.0763 5.0911 View CSV PDB
6.5 0.1447 5.0911 View CSV PDB
7.0 0.2542 5.0911 View CSV PDB
7.5 0.3863 5.0911 View CSV PDB
8.0 0.5283 5.0911 View CSV PDB
8.5 0.6734 5.0911 View CSV PDB
9.0 0.8174 5.0911 View CSV PDB