Project name: 9ac8a2f473053fd

Status: done

Started: 2026-06-25 23:49:18
Chain sequence(s) A: MKKKIISAILMSTVILSAAAPLSGASAACTGSTQHQCGEAEAKPLGLAGKPVEAEAKPLGLAGFVAPFPEAEAKGPQGGHK
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)
[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                                          (00:00:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9ac8a2f473053fd/tmp/folded.pdb                (00:00:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:46)
Show buried residues
Minimal score value
-3.0199
Maximal score value
4.0074
Average score
-0.1497
Total score value
-12.1297
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 -0.4667
2 K A -2.0326
3 K A -2.4505
4 K A -1.8694
5 I A 0.1674
6 I A 1.0289
7 S A 0.5687
8 A A 1.3541
9 I A 2.9724
10 L A 3.6896
11 M A 3.5128
12 S A 2.9133
13 T A 3.0546
14 V A 4.0074
15 I A 3.9768
16 L A 3.1069
17 S A 1.7687
18 A A 1.5093
19 A A 1.3235
20 A A 0.7512
21 P A 0.3658
22 L A 1.1910
23 S A 0.2046
24 G A -0.1415
25 A A 0.0749
26 S A 0.0047
27 A A 0.0129
28 A A 0.2670
29 C A 0.2437
30 T A -0.0944
31 G A -0.5510
32 S A -1.0026
33 T A -1.3214
34 Q A -2.0515
35 H A -2.4820
36 Q A -2.4351
37 C A -1.6274
38 G A -2.3061
39 E A -3.0199
40 A A -2.1246
41 E A -2.8023
42 A A -1.9002
43 K A -2.1512
44 P A -0.3912
45 L A 1.1417
46 G A 0.6716
47 L A 1.3249
48 A A 0.1470
49 G A -0.5973
50 K A -1.5840
51 P A -0.8457
52 V A -0.0386
53 E A -1.7814
54 A A -1.4417
55 E A -2.5987
56 A A -1.7342
57 K A -1.7996
58 P A -0.3721
59 L A 1.0621
60 G A 0.9699
61 L A 2.1198
62 A A 1.5236
63 G A 1.5809
64 F A 2.9135
65 V A 3.1018
66 A A 1.8625
67 P A 1.1146
68 F A 1.5297
69 P A -0.4804
70 E A -1.9445
71 A A -1.6675
72 E A -2.8212
73 A A -2.0312
74 K A -2.4192
75 G A -1.9275
76 P A -1.5491
77 Q A -1.9127
78 G A -1.9428
79 G A -1.8973
80 H A -2.2990
81 K A -2.3562
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.6762 6.1876 View CSV PDB
4.5 0.6162 6.1061 View CSV PDB
5.0 0.5494 5.9953 View CSV PDB
5.5 0.5043 5.9953 View CSV PDB
6.0 0.5082 5.9953 View CSV PDB
6.5 0.5681 5.9953 View CSV PDB
7.0 0.6689 5.9953 View CSV PDB
7.5 0.7902 5.9953 View CSV PDB
8.0 0.9191 5.9953 View CSV PDB
8.5 1.0497 5.9953 View CSV PDB
9.0 1.1781 5.9953 View CSV PDB