Project name: 26b8f58ed0af924

Status: done

Started: 2025-12-26 07:16:33
Chain sequence(s) A: HMFGESAGVEKTLKTAAEKYADNETITALAKTVSEQWAAYQADPKGYFDSVELMELDTMIGGKGIN
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                                          (00:02:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/26b8f58ed0af924/tmp/folded.pdb                (00:02:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:21)
Show buried residues
Minimal score value
-3.3571
Maximal score value
1.5967
Average score
-1.1865
Total score value
-78.3059
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 -0.1068
2 M A 1.1081
3 F A 1.5967
4 G A 0.1296
5 E A -0.6259
6 S A -0.5684
7 A A -0.8801
8 G A -1.6770
9 V A 0.0000
10 E A -2.8912
11 K A -3.2306
12 T A 0.0000
13 L A -2.2832
14 K A -3.3571
15 T A 0.0000
16 A A 0.0000
17 A A -2.3812
18 E A -3.1800
19 K A -3.2130
20 Y A -2.4536
21 A A -2.0501
22 D A -2.7917
23 N A -2.1992
24 E A -2.3792
25 T A -1.3166
26 I A 0.0000
27 T A -1.3383
28 A A -1.1058
29 L A -1.0242
30 A A -1.7868
31 K A -2.3185
32 T A -1.8180
33 V A 0.0000
34 S A -2.0218
35 E A -2.7806
36 Q A -2.4175
37 W A 0.0000
38 A A -1.4380
39 A A -1.4355
40 Y A 0.0000
41 Q A -2.0325
42 A A -1.5513
43 D A -2.5963
44 P A -1.8308
45 K A -2.2213
46 G A -0.9904
47 Y A 0.1708
48 F A -0.6932
49 D A -1.1310
50 S A -0.1767
51 V A 0.8842
52 E A -0.7923
53 L A -0.3023
54 M A 0.1855
55 E A -1.0390
56 L A 0.0000
57 D A -1.5852
58 T A -1.2376
59 M A -0.9263
60 I A -1.1904
61 G A -1.3672
62 G A -1.0780
63 K A -1.7901
64 G A -0.7182
65 I A 0.7476
66 N A -0.8084
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 -0.5458 3.8248 View CSV PDB
4.5 -0.684 3.8002 View CSV PDB
5.0 -0.8587 3.768 View CSV PDB
5.5 -1.0382 3.7444 View CSV PDB
6.0 -1.1853 3.7487 View CSV PDB
6.5 -1.2693 3.7847 View CSV PDB
7.0 -1.2855 3.8294 View CSV PDB
7.5 -1.2549 3.8592 View CSV PDB
8.0 -1.1995 3.8725 View CSV PDB
8.5 -1.1269 3.8773 View CSV PDB
9.0 -1.0349 3.8789 View CSV PDB