Project name: 88111e6020f7fd

Status: done

Started: 2025-12-26 14:06:28
Chain sequence(s) A: HMAAPFTDVKGMIDYVMGVYRELGPQKGALIQNVLTGLGYQNINDVKPEHYSALFQGVEQLK
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                                          (00:02:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/88111e6020f7fd/tmp/folded.pdb                 (00:02:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:04)
Show buried residues
Minimal score value
-3.0397
Maximal score value
0.0
Average score
-1.2242
Total score value
-75.9008
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 -0.7861
2 M A -0.0123
3 A A -0.0973
4 A A -0.2791
5 P A -0.3569
6 F A 0.0000
7 T A -1.3887
8 D A -2.3205
9 V A -2.0822
10 K A -2.6098
11 G A -1.8506
12 M A 0.0000
13 I A -1.2755
14 D A -1.8650
15 Y A -0.9116
16 V A 0.0000
17 M A -0.7795
18 G A -1.4124
19 V A 0.0000
20 Y A -1.5673
21 R A -2.6759
22 E A -3.0397
23 L A 0.0000
24 G A -1.9466
25 P A -1.5534
26 Q A -1.6208
27 K A -2.0706
28 G A 0.0000
29 A A -0.7719
30 L A -0.3889
31 I A 0.0000
32 Q A -1.6755
33 N A -1.6361
34 V A -0.9973
35 L A 0.0000
36 T A -1.3340
37 G A -1.0421
38 L A -0.5270
39 G A -1.0625
40 Y A -1.8228
41 Q A -2.3628
42 N A -2.3596
43 I A -1.6259
44 N A -2.4693
45 D A -2.6414
46 V A 0.0000
47 K A -2.6566
48 P A -2.2705
49 E A -2.5095
50 H A -1.7033
51 Y A 0.0000
52 S A -0.8777
53 A A -0.7218
54 L A 0.0000
55 F A 0.0000
56 Q A -1.2542
57 G A -1.1562
58 V A 0.0000
59 E A -1.7424
60 Q A -1.9917
61 L A -1.3432
62 K A -2.4548
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 -0.6871 2.0733 View CSV PDB
4.5 -0.7483 2.0325 View CSV PDB
5.0 -0.8196 1.9886 View CSV PDB
5.5 -0.8848 1.9436 View CSV PDB
6.0 -0.9292 1.8983 View CSV PDB
6.5 -0.9489 1.853 View CSV PDB
7.0 -0.9489 1.8081 View CSV PDB
7.5 -0.9354 1.7644 View CSV PDB
8.0 -0.9126 1.7241 View CSV PDB
8.5 -0.8809 1.6918 View CSV PDB
9.0 -0.8373 1.6715 View CSV PDB