Project name: 27b01250ba33d9e

Status: done

Started: 2026-06-25 23:47:52
Chain sequence(s) A: MKKKIISAILMSTVILSAAAPLSGASAACTGSTQHQCGEAEAKGPLGKPVEAEAKGPLGFVAPFP
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                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/27b01250ba33d9e/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:42)
Show buried residues
Minimal score value
-3.0713
Maximal score value
4.1028
Average score
0.0456
Total score value
2.9619
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 -0.5005
2 K A -2.1085
3 K A -2.5523
4 K A -1.9120
5 I A 0.1241
6 I A 0.8574
7 S A 0.5737
8 A A 1.4849
9 I A 3.2835
10 L A 3.8530
11 M A 3.6508
12 S A 3.0323
13 T A 3.1942
14 V A 4.1028
15 I A 3.9955
16 L A 3.1191
17 S A 1.7608
18 A A 1.7393
19 A A 1.4913
20 A A 0.8517
21 P A 0.3627
22 L A 1.2463
23 S A 0.2387
24 G A -0.2312
25 A A -0.0407
26 S A -0.2032
27 A A 0.2207
28 A A 0.3651
29 C A 0.2644
30 T A -0.0416
31 G A -0.7960
32 S A -0.9216
33 T A -1.3413
34 Q A -1.9974
35 H A -2.4329
36 Q A -2.3416
37 C A -1.4645
38 G A -2.2001
39 E A -2.8508
40 A A -2.0466
41 E A -3.0713
42 A A -2.1838
43 K A -2.3265
44 G A -1.0679
45 P A -0.3880
46 L A 0.4639
47 G A -1.0048
48 K A -1.9616
49 P A -1.4652
50 V A -0.4776
51 E A -2.0117
52 A A -1.6638
53 E A -2.7317
54 A A -2.1184
55 K A -2.2952
56 G A -1.3233
57 P A 0.0360
58 L A 1.4367
59 G A 1.6502
60 F A 2.8668
61 V A 3.0014
62 A A 1.8206
63 P A 1.3885
64 F A 1.9383
65 P A 0.6208
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 0.8814 6.2094 View CSV PDB
4.5 0.8267 6.2094 View CSV PDB
5.0 0.7701 6.2094 View CSV PDB
5.5 0.7386 6.2094 View CSV PDB
6.0 0.7568 6.2094 View CSV PDB
6.5 0.8282 6.2094 View CSV PDB
7.0 0.9367 6.2094 View CSV PDB
7.5 1.0649 6.2094 View CSV PDB
8.0 1.2013 6.2094 View CSV PDB
8.5 1.3398 6.2094 View CSV PDB
9.0 1.4764 6.2094 View CSV PDB