Project name: d93e19cb2dfb3ff

Status: done

Started: 2026-06-22 18:34:50
Chain sequence(s) A: MKKKIISAILMSTVILSAAAPLSGASADYKDDDDKACTGSTQHQCGEAAAKPQGIWGKPVEAAAKGPQGGHKGSGFVAPFP
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)
[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                                          (00:00:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d93e19cb2dfb3ff/tmp/folded.pdb                (00:00:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:56)
Show buried residues
Minimal score value
-4.588
Maximal score value
4.0522
Average score
-0.3809
Total score value
-30.8492
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 -0.4579
2 K A -2.0529
3 K A -2.4714
4 K A -1.8031
5 I A 0.3594
6 I A 1.1173
7 S A 0.7205
8 A A 1.5978
9 I A 3.3822
10 L A 3.8753
11 M A 3.6478
12 S A 3.0842
13 T A 3.1711
14 V A 4.0522
15 I A 3.9799
16 L A 3.0851
17 S A 1.7561
18 A A 1.5148
19 A A 1.4061
20 A A 0.8029
21 P A 0.5219
22 L A 1.2064
23 S A 0.1976
24 G A -0.2239
25 A A -0.1363
26 S A -0.4490
27 A A -0.7840
28 D A -1.8004
29 Y A -0.9505
30 K A -3.0568
31 D A -3.7291
32 D A -4.2064
33 D A -4.5880
34 D A -4.3597
35 K A -3.3040
36 A A -1.4058
37 C A -0.2430
38 T A -0.2656
39 G A -0.5695
40 S A -0.7484
41 T A -1.2266
42 Q A -1.9517
43 H A -2.3216
44 Q A -2.1952
45 C A -0.9434
46 G A -1.7076
47 E A -2.3995
48 A A -1.1967
49 A A -0.9077
50 A A -1.5137
51 K A -2.3977
52 P A -1.5036
53 Q A -1.4018
54 G A -0.3359
55 I A 1.6644
56 W A 1.1135
57 G A -0.3627
58 K A -1.3177
59 P A -0.6837
60 V A 0.2602
61 E A -1.1999
62 A A -0.5722
63 A A -0.7293
64 A A -1.1804
65 K A -2.1179
66 G A -1.7701
67 P A -1.6746
68 Q A -2.1764
69 G A -1.8950
70 G A -2.0424
71 H A -2.4949
72 K A -2.6954
73 G A -1.6340
74 S A -0.6213
75 G A 0.5724
76 F A 2.4492
77 V A 2.7395
78 A A 1.7344
79 P A 1.3422
80 F A 1.8933
81 P A 0.6794
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 0.5072 6.2189 View CSV PDB
4.5 0.439 6.2189 View CSV PDB
5.0 0.3653 6.2189 View CSV PDB
5.5 0.3106 6.2189 View CSV PDB
6.0 0.2956 6.2189 View CSV PDB
6.5 0.3263 6.2189 View CSV PDB
7.0 0.3913 6.2189 View CSV PDB
7.5 0.4725 6.2189 View CSV PDB
8.0 0.5594 6.2189 View CSV PDB
8.5 0.6519 6.2189 View CSV PDB
9.0 0.7541 6.2189 View CSV PDB