Project name: 916

Status: done

Started: 2026-05-10 08:58:10
Chain sequence(s) A: LTADELLAKANAAFEAKDYKTALDYYTKYFEAIKDNVSSIVTPAMAEVLKKAFYCLDQVS
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)                                                   (00:00:02)
[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                                          (00:01:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/66ae11eb200db93/tmp/folded.pdb                (00:01:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:57)
Show buried residues
Minimal score value
-2.9892
Maximal score value
2.9042
Average score
-0.8414
Total score value
-50.484
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 L A 0.8405
2 T A -0.2426
3 A A -1.0313
4 D A -2.0110
5 E A -1.6267
6 L A 0.0000
7 L A -0.8312
8 A A -1.0631
9 K A -1.5197
10 A A 0.0000
11 N A -1.2296
12 A A -1.1824
13 A A -1.7969
14 F A -1.7822
15 E A -2.5672
16 A A -1.9167
17 K A -2.9892
18 D A -2.6420
19 Y A -2.0788
20 K A -2.3276
21 T A -1.8270
22 A A 0.0000
23 L A -1.0673
24 D A -2.2204
25 Y A -1.5066
26 Y A 0.0000
27 T A -1.2921
28 K A -1.6881
29 Y A 0.0000
30 F A -1.0950
31 E A -2.6014
32 A A -1.7491
33 I A -1.7578
34 K A -2.9494
35 D A -2.7784
36 N A -1.7199
37 V A 0.4044
38 S A 0.7421
39 S A 1.3068
40 I A 2.9042
41 V A 2.6873
42 T A 1.0607
43 P A 0.0488
44 A A -0.2228
45 M A 0.0837
46 A A -0.7726
47 E A -2.3336
48 V A -0.9029
49 L A -0.2801
50 K A -1.4382
51 K A -0.9243
52 A A 0.0000
53 F A 1.4279
54 Y A 0.7355
55 C A 0.0000
56 L A 0.2167
57 D A -0.8526
58 Q A -1.1356
59 V A -0.3572
60 S A -0.6320
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 -0.1961 3.3665 View CSV PDB
4.5 -0.3434 3.2976 View CSV PDB
5.0 -0.5213 3.2526 View CSV PDB
5.5 -0.6984 3.2526 View CSV PDB
6.0 -0.8388 3.2526 View CSV PDB
6.5 -0.9186 3.2526 View CSV PDB
7.0 -0.9412 3.2526 View CSV PDB
7.5 -0.9243 3.2595 View CSV PDB
8.0 -0.8814 3.3565 View CSV PDB
8.5 -0.8164 3.4613 View CSV PDB
9.0 -0.725 3.5791 View CSV PDB