Project name: 7b0be70e1f84245

Status: done

Started: 2026-06-26 08:45:06
Chain sequence(s) A: MKKKIISAILMSTVILSAAAPLSGASAACTGSTQHQCGGGGGSGPAGPSGPAGKDGREAEAKPLGLAGKTTKS
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7b0be70e1f84245/tmp/folded.pdb                (00:00:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:06)
Show buried residues
Minimal score value
-3.9497
Maximal score value
4.0607
Average score
-0.3596
Total score value
-26.2509
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 -0.5030
2 K A -2.1002
3 K A -2.5410
4 K A -1.8641
5 I A 0.1967
6 I A 0.9037
7 S A 0.6086
8 A A 1.5402
9 I A 3.4232
10 L A 3.8619
11 M A 3.6081
12 S A 3.0832
13 T A 3.1649
14 V A 4.0607
15 I A 3.9649
16 L A 3.1002
17 S A 1.7724
18 A A 1.7390
19 A A 1.3965
20 A A 0.8505
21 P A 0.3935
22 L A 1.2038
23 S A -0.0393
24 G A -0.5292
25 A A 0.0393
26 S A -0.1473
27 A A 0.3804
28 A A 0.3928
29 C A 0.2811
30 T A 0.0286
31 G A -0.5752
32 S A -0.7920
33 T A -1.2323
34 Q A -1.9532
35 H A -1.9817
36 Q A -1.8089
37 C A -0.5885
38 G A -1.0701
39 G A -1.1402
40 G A -1.1571
41 G A -1.4324
42 G A -1.2594
43 S A -1.0084
44 G A -1.0816
45 P A -0.7138
46 A A -0.5363
47 G A -0.8173
48 P A -0.7518
49 S A -0.7227
50 G A -0.8816
51 P A -0.8761
52 A A -1.1320
53 G A -1.9555
54 K A -3.2294
55 D A -3.7452
56 G A -3.2626
57 R A -3.9497
58 E A -3.6160
59 A A -2.5493
60 E A -3.1008
61 A A -1.7501
62 K A -1.9638
63 P A -0.4646
64 L A 1.1576
65 G A 0.6739
66 L A 1.3506
67 A A 0.2111
68 G A -0.8743
69 K A -1.9370
70 T A -1.5104
71 T A -1.3852
72 K A -2.0314
73 S A -1.0763
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 0.1392 5.082 View CSV PDB
4.5 0.109 5.082 View CSV PDB
5.0 0.0815 5.082 View CSV PDB
5.5 0.075 5.082 View CSV PDB
6.0 0.1069 5.082 View CSV PDB
6.5 0.1804 5.082 View CSV PDB
7.0 0.2827 5.082 View CSV PDB
7.5 0.3978 5.082 View CSV PDB
8.0 0.5178 5.082 View CSV PDB
8.5 0.6403 5.082 View CSV PDB
9.0 0.7638 5.082 View CSV PDB