Project name: 280

Status: done

Started: 2026-05-10 10:33:32
Chain sequence(s) A: GAAAEALIAQAAPLKAALLNVAGTPPAQRVANIVDAMIASYKETHTLTPAQEAELRAELTAYFTAELAKV
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                                          (00:00:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/20104cfbc24d17e/tmp/folded.pdb                (00:00:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:20)
Show buried residues
Minimal score value
-3.1324
Maximal score value
0.8181
Average score
-0.806
Total score value
-56.4169
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 -1.5125
2 A A -0.7485
3 A A -1.1675
4 A A 0.0000
5 E A -2.0630
6 A A -1.0293
7 L A 0.0000
8 I A -0.6703
9 A A -0.8790
10 Q A -1.2286
11 A A 0.0000
12 A A -0.0913
13 P A 0.0180
14 L A 0.7220
15 K A -0.0875
16 A A 0.3356
17 A A 0.3740
18 L A 0.4287
19 L A 0.0000
20 N A -0.3348
21 V A 0.7117
22 A A 0.1006
23 G A -0.3926
24 T A -0.6584
25 P A -0.6794
26 P A -0.8482
27 A A -0.7816
28 Q A -1.4355
29 R A -1.2254
30 V A 0.0000
31 A A -1.4894
32 N A -1.7848
33 I A 0.0000
34 V A 0.0000
35 D A -2.2746
36 A A -1.1644
37 M A 0.0000
38 I A 0.0000
39 A A -1.3425
40 S A -1.3266
41 Y A -1.3783
42 K A -2.3744
43 E A -2.6158
44 T A -1.6220
45 H A -1.5937
46 T A -1.1088
47 L A -0.7457
48 T A -0.7985
49 P A -0.9718
50 A A -1.2832
51 Q A -2.0690
52 E A -2.3499
53 A A -2.0705
54 E A -3.1324
55 L A 0.0000
56 R A -2.7356
57 A A -1.9147
58 E A -2.3745
59 L A 0.0000
60 T A -1.0292
61 A A -0.4409
62 Y A -0.3213
63 F A 0.0000
64 T A -0.3258
65 A A -0.0926
66 E A -0.2546
67 L A -0.0714
68 A A -0.2129
69 K A -0.8224
70 V A 0.8181
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 0.1586 2.7214 View CSV PDB
4.5 0.0958 2.7214 View CSV PDB
5.0 0.0048 2.7214 View CSV PDB
5.5 -0.0966 2.7214 View CSV PDB
6.0 -0.1861 2.7214 View CSV PDB
6.5 -0.2448 2.7364 View CSV PDB
7.0 -0.2634 2.7691 View CSV PDB
7.5 -0.2501 2.8061 View CSV PDB
8.0 -0.2221 2.8447 View CSV PDB
8.5 -0.1895 2.8838 View CSV PDB
9.0 -0.1545 2.9227 View CSV PDB