Project name: 12981584dcb036a

Status: done

Started: 2026-05-31 16:13:27
Chain sequence(s) A: MKKKIISAILMSTVILSAAAPLSGASAACTGSTQHQCEAAAKPQGIWGECGEAAAKGPQGGHK
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                                          (00:00:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/12981584dcb036a/tmp/folded.pdb                (00:00:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:05)
Show buried residues
Minimal score value
-2.9309
Maximal score value
4.0562
Average score
-0.336
Total score value
-21.1693
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 -0.5100
2 K A -2.1193
3 K A -2.5789
4 K A -1.7855
5 I A 0.0851
6 I A 0.6693
7 S A 0.4417
8 A A 1.3644
9 I A 3.1110
10 L A 3.5511
11 M A 3.5373
12 S A 3.0789
13 T A 3.1429
14 V A 4.0562
15 I A 3.9769
16 L A 3.0807
17 S A 1.7695
18 A A 1.7908
19 A A 1.5486
20 A A 0.8487
21 P A 0.4498
22 L A 1.2158
23 S A 0.2622
24 G A 0.0183
25 A A 0.3518
26 S A 0.1900
27 A A 0.1322
28 A A -0.0239
29 C A 0.2053
30 T A -0.5329
31 G A -0.8825
32 S A -1.2395
33 T A -1.4335
34 Q A -2.3788
35 H A -2.6255
36 Q A -2.3974
37 C A -1.7950
38 E A -2.9309
39 A A -2.2072
40 A A -1.4458
41 A A -1.6986
42 K A -2.2729
43 P A -1.1946
44 Q A -1.5637
45 G A -0.5726
46 I A 1.2076
47 W A 0.8450
48 G A -0.8551
49 E A -1.7028
50 C A -0.2607
51 G A -1.3653
52 E A -2.6655
53 A A -1.7623
54 A A -1.3336
55 A A -1.4424
56 K A -2.4749
57 G A -1.6061
58 P A -1.6198
59 Q A -2.2005
60 G A -1.8574
61 G A -2.0589
62 H A -2.3316
63 K A -2.3745
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 0.4391 5.1397 View CSV PDB
4.5 0.4036 5.0933 View CSV PDB
5.0 0.368 5.0933 View CSV PDB
5.5 0.3603 5.0933 View CSV PDB
6.0 0.3994 5.0933 View CSV PDB
6.5 0.4814 5.0933 View CSV PDB
7.0 0.5933 5.0933 View CSV PDB
7.5 0.7226 5.0933 View CSV PDB
8.0 0.8596 5.0933 View CSV PDB
8.5 0.9984 5.0933 View CSV PDB
9.0 1.1345 5.0933 View CSV PDB