Project name: 71ab6c4737b1dee

Status: done

Started: 2025-12-26 11:56:46
Chain sequence(s) A: HMEQEITYEQLKNAAAIASNVGDDYSARVLISMSEKLMKWGKLTLRQTDFARSLIDRNSPEAVQSK
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:01:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/71ab6c4737b1dee/tmp/folded.pdb                (00:01:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:22)
Show buried residues
Minimal score value
-3.0492
Maximal score value
0.0192
Average score
-1.2332
Total score value
-81.3926
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 -1.1894
2 M A -0.9201
3 E A -2.6856
4 Q A -2.8113
5 E A -3.0492
6 I A 0.0000
7 T A -1.4662
8 Y A -1.4482
9 E A -2.5716
10 Q A -2.0947
11 L A 0.0000
12 K A -2.1625
13 N A -2.1814
14 A A 0.0000
15 A A 0.0000
16 A A -1.2316
17 I A -0.7662
18 A A 0.0000
19 S A -1.5427
20 N A -1.2705
21 V A -0.4713
22 G A -1.1150
23 D A -1.5339
24 D A -2.1595
25 Y A -0.3927
26 S A 0.0000
27 A A 0.0000
28 R A -1.5939
29 V A -0.2267
30 L A 0.0000
31 I A -0.4475
32 S A -0.6237
33 M A 0.0000
34 S A 0.0000
35 E A -1.3760
36 K A -1.3641
37 L A 0.0000
38 M A -0.4229
39 K A -1.5465
40 W A -0.4179
41 G A -1.0157
42 K A -1.7312
43 L A -1.3349
44 T A -0.4093
45 L A 0.0192
46 R A -1.6696
47 Q A -1.2306
48 T A -1.7566
49 D A -1.8369
50 F A -0.5356
51 A A 0.0000
52 R A -1.9596
53 S A -1.4471
54 L A 0.0000
55 I A -1.7504
56 D A -2.9098
57 R A -2.8622
58 N A 0.0000
59 S A -2.0521
60 P A -1.9005
61 E A -2.9880
62 A A -2.4634
63 V A -1.9901
64 Q A -2.3385
65 S A -1.9655
66 K A -2.1814
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.0731 0.5883 View CSV PDB
4.5 -1.2024 0.5447 View CSV PDB
5.0 -1.3581 0.5174 View CSV PDB
5.5 -1.5136 0.5238 View CSV PDB
6.0 -1.6417 0.6139 View CSV PDB
6.5 -1.7214 0.8345 View CSV PDB
7.0 -1.753 1.176 View CSV PDB
7.5 -1.7541 1.5865 View CSV PDB
8.0 -1.7393 2.025 View CSV PDB
8.5 -1.7114 2.4723 View CSV PDB
9.0 -1.6664 2.9197 View CSV PDB