Project name: 529397f30b9bc51

Status: done

Started: 2025-12-26 14:16:47
Chain sequence(s) A: HMDPEKEALEWQKKNTWFLVNDKMTDYAVYIHGRLVQSGIDPIKDSKVYYSEIDKQMRMKFPNYDWNK
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[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                                          (00:04:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/529397f30b9bc51/tmp/folded.pdb                (00:04:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:01)
Show buried residues
Minimal score value
-2.9231
Maximal score value
1.7063
Average score
-1.0638
Total score value
-72.3382
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 H A -1.4235
2 M A -1.6613
3 D A -2.6716
4 P A -2.1790
5 E A -2.4565
6 K A -2.5508
7 E A -1.9816
8 A A -1.3803
9 L A -1.1728
10 E A -2.0325
11 W A 0.0000
12 Q A -1.9492
13 K A -2.8522
14 K A -2.9231
15 N A 0.0000
16 T A -0.7293
17 W A 0.0000
18 F A 0.3675
19 L A 1.4246
20 V A 1.7063
21 N A -0.6725
22 D A -2.3455
23 K A -2.7872
24 M A 0.0000
25 T A -0.6787
26 D A -1.8371
27 Y A -0.8708
28 A A 0.0000
29 V A 1.0166
30 Y A 0.4355
31 I A 0.0000
32 H A -0.4095
33 G A -0.6730
34 R A -1.8873
35 L A 0.0000
36 V A -0.5380
37 Q A -1.7212
38 S A -1.2009
39 G A -0.8908
40 I A -0.2828
41 D A -0.5313
42 P A 0.1408
43 I A 0.0406
44 K A -1.5512
45 D A -1.0952
46 S A 0.0000
47 K A -1.1698
48 V A 0.3770
49 Y A 0.0000
50 Y A -0.6454
51 S A -0.6724
52 E A -1.0016
53 I A 0.0000
54 D A -1.6120
55 K A -2.3023
56 Q A -1.6087
57 M A 0.0000
58 R A -1.9960
59 M A -0.9826
60 K A -1.7738
61 F A -1.2382
62 P A -1.3911
63 N A -1.7738
64 Y A -1.6970
65 D A -2.6037
66 W A -2.1554
67 N A -2.4520
68 K A -2.8346
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 -1.2355 2.3541 View CSV PDB
4.5 -1.349 2.2112 View CSV PDB
5.0 -1.4747 2.0534 View CSV PDB
5.5 -1.5881 1.8938 View CSV PDB
6.0 -1.661 1.7427 View CSV PDB
6.5 -1.6727 1.6071 View CSV PDB
7.0 -1.6291 1.4864 View CSV PDB
7.5 -1.5514 1.4003 View CSV PDB
8.0 -1.4531 1.3605 View CSV PDB
8.5 -1.3338 1.3447 View CSV PDB
9.0 -1.1889 1.3611 View CSV PDB