Project name: f4b4c77720b8c5

Status: done

Started: 2026-06-26 03:19:16
Chain sequence(s) A: MKKKIISAILMSTVILSAAAPLSGASAACTGSTQHQCGEAEAKPQGIWGECGEAEAKGPQGGHK
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                                          (00:00:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f4b4c77720b8c5/tmp/folded.pdb                 (00:00:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:11)
Show buried residues
Minimal score value
-2.9118
Maximal score value
4.034
Average score
-0.3793
Total score value
-24.2747
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 M A -0.4785
2 K A -2.0668
3 K A -2.5026
4 K A -1.9097
5 I A 0.1138
6 I A 0.8855
7 S A 0.5099
8 A A 1.3530
9 I A 2.9838
10 L A 3.7130
11 M A 3.5553
12 S A 2.9049
13 T A 3.0550
14 V A 4.0340
15 I A 3.9938
16 L A 3.1064
17 S A 1.7456
18 A A 1.7212
19 A A 1.4856
20 A A 0.7957
21 P A 0.3003
22 L A 1.2022
23 S A 0.2285
24 G A -0.0986
25 A A 0.2306
26 S A 0.0911
27 A A -0.0589
28 A A 0.1371
29 C A 0.3659
30 T A -0.1536
31 G A -0.6679
32 S A -0.9698
33 T A -1.1549
34 Q A -1.9898
35 H A -2.1448
36 Q A -2.0981
37 C A -1.3377
38 G A -1.8878
39 E A -2.4208
40 A A -2.0343
41 E A -2.7004
42 A A -2.0830
43 K A -2.7000
44 P A -1.7180
45 Q A -1.4911
46 G A -0.2738
47 I A 1.7215
48 W A 1.1659
49 G A -0.4979
50 E A -1.5631
51 C A -0.8021
52 G A -1.8264
53 E A -2.6009
54 A A -1.9585
55 E A -2.9118
56 A A -2.0406
57 K A -2.6335
58 G A -1.9502
59 P A -1.6378
60 Q A -2.1481
61 G A -1.6514
62 G A -1.9333
63 H A -2.2926
64 K A -2.2852
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 0.3133 5.1096 View CSV PDB
4.5 0.2634 5.1096 View CSV PDB
5.0 0.2067 5.1096 View CSV PDB
5.5 0.1707 5.1096 View CSV PDB
6.0 0.1807 5.1096 View CSV PDB
6.5 0.242 5.1096 View CSV PDB
7.0 0.3411 5.1096 View CSV PDB
7.5 0.4594 5.1096 View CSV PDB
8.0 0.5847 5.1096 View CSV PDB
8.5 0.7115 5.1096 View CSV PDB
9.0 0.8362 5.1096 View CSV PDB