Project name: 8d3c13e05af6987

Status: done

Started: 2026-07-20 05:38:01
Chain sequence(s) A: VKVKFFWNGEEKEVDCSKIVWVKRAGKSVLFIYDDNGHNGYGDVTEHDAPHELLDMLAHAEREKKL
input PDB
Selected Chain(s) A
Distance of aggregation 5 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                                          (00:01:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8d3c13e05af6987/tmp/folded.pdb                (00:01:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:25)
Show buried residues
Minimal score value
-2.4567
Maximal score value
1.8597
Average score
-0.6453
Total score value
-42.5885
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 V A 1.4923
2 K A -1.3031
3 V A 0.0000
4 K A -1.7411
5 F A 0.0000
6 F A 1.7946
7 W A 0.5240
8 N A -1.2841
9 G A -1.0195
10 E A -2.2229
11 E A -1.9330
12 K A -1.1956
13 E A -2.1133
14 V A 0.0000
15 D A -0.6202
16 C A 0.0000
17 S A -0.3848
18 K A -1.0014
19 I A 0.0000
20 V A 1.8597
21 W A 0.8001
22 V A 0.0000
23 K A -1.6033
24 R A -2.0526
25 A A -0.3948
26 G A -0.7667
27 K A -1.7900
28 S A -0.3452
29 V A 0.0000
30 L A 0.0923
31 F A 0.0000
32 I A 0.4547
33 Y A 0.0000
34 D A -1.0956
35 D A -1.0034
36 N A -1.4640
37 G A -0.8724
38 H A -1.3075
39 N A -1.4638
40 G A -0.1642
41 Y A 0.6991
42 G A 0.0000
43 D A -0.7604
44 V A 0.0000
45 T A -0.3509
46 E A -2.0025
47 H A -1.6418
48 D A -1.9661
49 A A -0.5046
50 P A -0.2160
51 H A -1.2167
52 E A -1.3971
53 L A 0.0000
54 L A 0.2438
55 D A -1.6473
56 M A -0.1100
57 L A 0.0000
58 A A -0.3463
59 H A -0.9837
60 A A -0.2024
61 E A -0.5720
62 R A -2.2168
63 E A -2.4567
64 K A -2.3304
65 K A -1.7274
66 L A 1.2425
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 -0.7214 4.3109 View CSV PDB
4.5 -0.7728 4.2774 View CSV PDB
5.0 -0.8355 4.2297 View CSV PDB
5.5 -0.8954 4.176 View CSV PDB
6.0 -0.9386 4.1245 View CSV PDB
6.5 -0.9564 4.0836 View CSV PDB
7.0 -0.9502 4.0592 View CSV PDB
7.5 -0.9283 4.0483 View CSV PDB
8.0 -0.8982 4.0443 View CSV PDB
8.5 -0.8623 4.043 View CSV PDB
9.0 -0.8196 4.0426 View CSV PDB