Project name: 845

Status: done

Started: 2026-05-10 08:51:23
Chain sequence(s) A: GAARIRILQAAVELFAEDAENVTIAQIAEKAGVSKGTLYYHFKSKLHLACEALKFYFSQK
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 globular. Max 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                                          (00:02:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4b1077ab2cd0c27/tmp/folded.pdb                (00:02:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:24)
Show buried residues
Minimal score value
-3.4224
Maximal score value
1.0816
Average score
-0.7891
Total score value
-47.346
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 G A -0.7071
2 A A -0.4841
3 A A -0.8893
4 R A -1.0327
5 I A -0.3668
6 R A -1.9305
7 I A 0.0000
8 L A 0.0000
9 Q A -1.7064
10 A A 0.0000
11 A A 0.0000
12 V A -0.8644
13 E A -2.4355
14 L A -1.9973
15 F A -1.3444
16 A A -1.4436
17 E A -2.8721
18 D A -2.8399
19 A A -2.1120
20 E A -2.8869
21 N A -2.5583
22 V A 0.0000
23 T A -0.9833
24 I A -0.9117
25 A A -1.3111
26 Q A -2.0928
27 I A 0.0000
28 A A 0.0000
29 E A -3.2196
30 K A -3.4224
31 A A 0.0000
32 G A -2.0205
33 V A -1.4335
34 S A -0.8950
35 K A -1.1828
36 G A -0.2767
37 T A 0.0298
38 L A 0.0000
39 Y A 0.5763
40 Y A 1.0020
41 H A 0.1158
42 F A 0.0000
43 K A -1.1325
44 S A -0.5506
45 K A -0.4391
46 L A 0.6987
47 H A -0.1022
48 L A 0.0000
49 A A 0.3959
50 C A 0.2764
51 E A -0.4741
52 A A 0.0000
53 L A 1.0816
54 K A -0.5169
55 F A 0.0719
56 Y A 0.3453
57 F A 0.9718
58 S A -0.4146
59 Q A -1.4761
60 K A -1.5847
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 -0.7101 1.8385 View CSV PDB
4.5 -0.7686 1.8441 View CSV PDB
5.0 -0.8523 1.861 View CSV PDB
5.5 -0.9414 1.9083 View CSV PDB
6.0 -1.0054 2.0193 View CSV PDB
6.5 -1.0211 2.2178 View CSV PDB
7.0 -0.9833 2.4883 View CSV PDB
7.5 -0.9034 2.7962 View CSV PDB
8.0 -0.7993 3.1184 View CSV PDB
8.5 -0.6832 3.4446 View CSV PDB
9.0 -0.5616 3.7692 View CSV PDB