Project name: 1008

Status: done

Started: 2026-05-10 09:06:48
Chain sequence(s) A: AAATRQKIVDTAIALFQAKGVEGTSMAEIAAAAGVSLGALYHHFKSKLDLVSAALRQLFA
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.         (00:00:01)
[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                                          (00:00:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ccd3ff9f4966543/tmp/folded.pdb                (00:00:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:05)
Show buried residues
Minimal score value
-3.0204
Maximal score value
1.7772
Average score
-0.5057
Total score value
-30.3428
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 A A -0.7114
2 A A -0.9288
3 A A -1.1998
4 T A -1.6941
5 R A -2.6696
6 Q A -3.0155
7 K A -3.0204
8 I A 0.0000
9 V A 0.0000
10 D A -1.9546
11 T A -1.2231
12 A A 0.0000
13 I A -0.0546
14 A A -0.3720
15 L A -0.4824
16 F A -0.7307
17 Q A -1.1741
18 A A -0.9193
19 K A -1.7496
20 G A -1.1556
21 V A -0.4011
22 E A -1.7833
23 G A -1.3898
24 T A 0.0000
25 S A -0.7107
26 M A -0.1348
27 A A -0.3217
28 E A -1.0532
29 I A 0.0000
30 A A 0.0000
31 A A -0.2987
32 A A -0.4499
33 A A 0.0000
34 G A -0.5802
35 V A -0.1901
36 S A 0.1540
37 L A 0.5022
38 G A 0.1131
39 A A -0.1830
40 L A 0.0000
41 Y A -0.0445
42 H A -1.0812
43 H A -1.2334
44 F A 0.0000
45 K A -1.6053
46 S A -0.6039
47 K A 0.1039
48 L A 1.0242
49 D A 0.0271
50 L A 0.0000
51 V A 0.6410
52 S A 0.1231
53 A A -0.6050
54 A A 0.0000
55 L A 0.6511
56 R A -0.8287
57 Q A -0.5584
58 L A 1.0581
59 F A 1.7772
60 A A 0.5947
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 -0.5178 3.7942 View CSV PDB
4.5 -0.552 3.7942 View CSV PDB
5.0 -0.5901 3.7942 View CSV PDB
5.5 -0.6202 3.7942 View CSV PDB
6.0 -0.6273 3.7942 View CSV PDB
6.5 -0.6016 3.7942 View CSV PDB
7.0 -0.5505 3.7942 View CSV PDB
7.5 -0.4889 3.7942 View CSV PDB
8.0 -0.4248 3.7942 View CSV PDB
8.5 -0.3591 3.7942 View CSV PDB
9.0 -0.2905 3.7942 View CSV PDB