Project name: 883

Status: done

Started: 2026-05-10 08:55:33
Chain sequence(s) A: ALSVEEQLVLSAIGVSPTGKMTAAQLAAAFNKPEAEINDLLVALEKKGKVVKVGSYWQLA
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]                                                (00:00:02)
[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                                          (00:02:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/37594fb87187261/tmp/folded.pdb                (00:02:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:59)
Show buried residues
Minimal score value
-3.2685
Maximal score value
1.2813
Average score
-0.6727
Total score value
-40.3613
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 0.1787
2 L A 0.2102
3 S A 0.4231
4 V A 1.0645
5 E A -0.4584
6 E A 0.0000
7 Q A -0.2532
8 L A 0.5490
9 V A 0.0000
10 L A 0.1723
11 S A 0.2479
12 A A 0.4082
13 I A 0.0000
14 G A 0.2697
15 V A 1.2813
16 S A 0.2000
17 P A -0.1227
18 T A -0.4169
19 G A -0.4386
20 K A -0.8074
21 M A -0.6298
22 T A -0.6196
23 A A -1.1976
24 A A -0.9527
25 Q A -1.0330
26 L A 0.0000
27 A A 0.0000
28 A A -1.0710
29 A A -0.4975
30 F A -0.8054
31 N A -1.9216
32 K A -2.3704
33 P A -2.3755
34 E A -3.2685
35 A A -2.4282
36 E A -3.1399
37 I A 0.0000
38 N A -2.0976
39 D A -2.5157
40 L A -1.4862
41 L A 0.0000
42 V A -0.9721
43 A A -1.3023
44 L A 0.0000
45 E A -2.4975
46 K A -2.6016
47 K A -2.3039
48 G A -1.8698
49 K A -1.5678
50 V A 0.0000
51 V A -0.3216
52 K A -0.5898
53 V A 0.8618
54 G A 0.1198
55 S A -0.1335
56 Y A 0.0332
57 W A 0.0000
58 Q A -0.6192
59 L A -0.3114
60 A A -0.3831
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 -0.2846 1.8778 View CSV PDB
4.5 -0.3577 1.8786 View CSV PDB
5.0 -0.4526 1.881 View CSV PDB
5.5 -0.5479 1.8877 View CSV PDB
6.0 -0.6194 1.9035 View CSV PDB
6.5 -0.6456 1.9319 View CSV PDB
7.0 -0.621 1.9699 View CSV PDB
7.5 -0.56 2.0128 View CSV PDB
8.0 -0.4807 2.0575 View CSV PDB
8.5 -0.3928 2.1026 View CSV PDB
9.0 -0.2988 2.1475 View CSV PDB