Project name: 925

Status: done

Started: 2026-05-10 09:00:10
Chain sequence(s) A: AAQVVSAADMAIIQLGFAALDQGDAALVQLVSQWAAAKAAGDDAEAAALAEQIDAYAATL
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                                          (00:00:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7a8d45b7c72f848/tmp/folded.pdb                (00:00:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:42)
Show buried residues
Minimal score value
-3.3474
Maximal score value
2.3647
Average score
-0.4754
Total score value
-28.5267
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 A A -0.0127
2 A A 0.1279
3 Q A 0.1227
4 V A 2.0099
5 V A 2.3647
6 S A 1.1420
7 A A 0.7993
8 A A 0.3333
9 D A 0.6272
10 M A 0.7981
11 A A 0.5392
12 I A 0.3643
13 I A 0.7243
14 Q A 0.2319
15 L A 0.5993
16 G A 0.0000
17 F A 1.5261
18 A A 0.2754
19 A A 0.0000
20 L A 0.4966
21 D A -1.3297
22 Q A -1.6179
23 G A -0.9615
24 D A -0.6082
25 A A -0.1949
26 A A -0.0888
27 L A 0.0000
28 V A 0.1010
29 Q A -0.9478
30 L A -0.4725
31 V A 0.1427
32 S A -0.7548
33 Q A -1.2892
34 W A 0.0000
35 A A -0.6622
36 A A -1.0124
37 A A 0.0000
38 K A -2.5634
39 A A -1.1820
40 A A -1.4004
41 G A -2.2360
42 D A -3.2129
43 D A -3.3474
44 A A -2.1787
45 E A -2.8649
46 A A 0.0000
47 A A -1.7613
48 A A -1.4525
49 L A -1.5880
50 A A -1.6596
51 E A -2.6465
52 Q A -1.9317
53 I A 0.0000
54 D A -2.4065
55 A A -1.2243
56 Y A -0.3474
57 A A -0.1790
58 A A 0.0895
59 T A 0.5913
60 L A 1.6017
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 0.8023 4.6668 View CSV PDB
4.5 0.6936 4.5718 View CSV PDB
5.0 0.5585 4.4615 View CSV PDB
5.5 0.4117 4.345 View CSV PDB
6.0 0.2673 4.2265 View CSV PDB
6.5 0.1365 4.1075 View CSV PDB
7.0 0.0262 3.9888 View CSV PDB
7.5 -0.0647 3.8716 View CSV PDB
8.0 -0.141 3.759 View CSV PDB
8.5 -0.2015 3.6585 View CSV PDB
9.0 -0.2391 3.5824 View CSV PDB