Project name: 3cb1cb0858a576c

Status: done

Started: 2026-07-18 17:14:33
Chain sequence(s) A: TAEEAVQKETEIKEDYTKQAEDIKKTTDQYKSDVAAHEAEVAKIKAKNQ
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage No
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 partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3cb1cb0858a576c/tmp/folded.pdb                (00:00:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:31)
Show buried residues
Minimal score value
-3.5456
Maximal score value
0.0096
Average score
-2.1192
Total score value
-103.8386
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 T A -0.9362
2 A A -1.2124
3 E A -2.6755
4 E A -3.0052
5 A A -1.9546
6 V A -1.1547
7 Q A -2.6072
8 K A -3.2126
9 E A -3.0070
10 T A -2.5586
11 E A -2.4048
12 I A -1.3095
13 K A -2.9100
14 E A -3.5456
15 D A -2.4772
16 Y A -1.1728
17 T A -2.4149
18 K A -3.3107
19 Q A -2.8389
20 A A -2.1346
21 E A -3.5116
22 D A -3.2202
23 I A -1.3823
24 K A -3.2696
25 K A -3.4028
26 T A -2.0030
27 T A -1.9711
28 D A -2.9884
29 Q A -2.1846
30 Y A -0.4915
31 K A -1.6706
32 S A -1.4288
33 D A -1.0358
34 V A 0.0096
35 A A -0.7548
36 A A -1.1073
37 H A -2.0813
38 E A -2.2349
39 A A -1.5938
40 E A -2.1852
41 V A -0.8210
42 A A -1.4976
43 K A -2.3655
44 I A -0.6498
45 K A -2.4029
46 A A -2.3212
47 K A -2.9346
48 N A -2.9992
49 Q A -2.4958
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 -1.9793 0.2987 View CSV PDB
4.5 -2.2098 0.102 View CSV PDB
5.0 -2.5072 -0.1571 View CSV PDB
5.5 -2.8007 -0.4387 View CSV PDB
6.0 -3.0095 -0.6995 View CSV PDB
6.5 -3.0717 -0.8957 View CSV PDB
7.0 -2.9804 -0.6781 View CSV PDB
7.5 -2.7826 -0.0931 View CSV PDB
8.0 -2.531 0.5368 View CSV PDB
8.5 -2.2516 1.1812 View CSV PDB
9.0 -1.9496 1.8257 View CSV PDB