Project name: 150

Status: done

Started: 2026-05-10 10:10:15
Chain sequence(s) A: GATAIDGAVLKAKLDLLNAAQEKFGPLSDDLVNKICAIDSVAALNDLTAKIPSLADQAALEEEVDKALAA
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 partially or entirely disordered. Average 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                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e2db170399f3242/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:45)
Show buried residues
Minimal score value
-3.4936
Maximal score value
1.1381
Average score
-1.1844
Total score value
-82.909
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 -0.4490
2 A A 0.0253
3 T A 0.1662
4 A A 0.4414
5 I A 1.1381
6 D A -1.1989
7 G A -0.7694
8 A A -0.6014
9 V A -0.7450
10 L A -0.4064
11 K A -1.7544
12 A A 0.0000
13 K A -0.9076
14 L A -0.5750
15 D A -2.4176
16 L A 0.0000
17 L A 0.0000
18 N A -2.4511
19 A A -2.0049
20 A A 0.0000
21 Q A -2.4497
22 E A -2.8477
23 K A -2.3105
24 F A -1.4057
25 G A -1.2679
26 P A -1.1211
27 L A -1.1253
28 S A -1.6682
29 D A -2.9385
30 D A -3.1604
31 L A 0.0000
32 V A -1.4224
33 N A -2.2355
34 K A -1.8945
35 I A 0.0000
36 C A -0.4186
37 A A -0.6029
38 I A 0.0000
39 D A -1.5948
40 S A -0.8300
41 V A -0.4344
42 A A -0.7409
43 A A -0.9897
44 L A 0.0000
45 N A -2.3311
46 D A -2.5382
47 L A 0.0000
48 T A -1.9085
49 A A -1.4668
50 K A -1.8399
51 I A 0.0000
52 P A -0.9467
53 S A -0.7866
54 L A 0.0000
55 A A -0.8147
56 D A -1.7587
57 Q A -1.7619
58 A A -1.4438
59 A A -1.7858
60 L A 0.0000
61 E A -3.2552
62 E A -3.4936
63 E A -2.8282
64 V A 0.0000
65 D A -3.2078
66 K A -2.9614
67 A A -1.8623
68 L A -0.9464
69 A A -0.6404
70 A A -0.3626
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 -0.1397 3.2701 View CSV PDB
4.5 -0.301 3.0748 View CSV PDB
5.0 -0.4929 2.8684 View CSV PDB
5.5 -0.6955 2.6584 View CSV PDB
6.0 -0.8868 2.4474 View CSV PDB
6.5 -1.0482 2.2368 View CSV PDB
7.0 -1.1721 2.0287 View CSV PDB
7.5 -1.2635 1.8281 View CSV PDB
8.0 -1.3291 1.6479 View CSV PDB
8.5 -1.3654 1.5108 View CSV PDB
9.0 -1.3627 1.4315 View CSV PDB