Project name: de3fc4f452c09f6

Status: done

Started: 2026-02-17 16:03:21
Chain sequence(s) A: AGPAGAGESKCPLMVKVLDAVRGSPAVDVAVKVFKKTSEGSWEPFASGKTAESGELHGLTTDEKFVEGVYRVELDTKSYWK
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                                          (00:02:09)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/de3fc4f452c09f6/tmp/folded.pdb                (00:02:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:54)
Show buried residues
Minimal score value
-2.7603
Maximal score value
1.1651
Average score
-0.9706
Total score value
-78.6188
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 -0.2209
2 G A -0.6172
3 P A -0.5691
4 A A -0.4702
5 G A -0.9677
6 A A -1.0018
7 G A -1.8780
8 E A -2.7438
9 S A -2.1980
10 K A -2.7603
11 C A -1.5251
12 P A -1.0793
13 L A -0.1736
14 M A -0.3239
15 V A -0.6073
16 K A -1.2213
17 V A 0.0953
18 L A 1.1651
19 D A 0.0000
20 A A 0.6186
21 V A 0.9648
22 R A -1.0156
23 G A -0.5399
24 S A -0.2644
25 P A -0.5264
26 A A 0.0000
27 V A -1.0515
28 D A -2.4412
29 V A 0.0000
30 A A -1.5903
31 V A 0.0000
32 K A -1.2278
33 V A 0.0000
34 F A -0.8588
35 K A -1.1612
36 K A -1.7047
37 T A -1.5676
38 S A -1.5811
39 E A -2.3010
40 G A -1.7084
41 S A -1.5168
42 W A -1.2517
43 E A -1.8774
44 P A -1.3084
45 F A 0.0000
46 A A -0.5952
47 S A -0.9889
48 G A -1.6592
49 K A -2.6881
50 T A 0.0000
51 A A -1.9601
52 E A -2.2041
53 S A -1.1878
54 G A 0.0000
55 E A -1.5233
56 L A -1.5385
57 H A -1.6131
58 G A -1.0200
59 L A 0.0000
60 T A -1.0874
61 T A -1.8486
62 D A -2.7488
63 E A -2.7554
64 K A -2.1615
65 F A -0.9054
66 V A -0.0337
67 E A -0.9139
68 G A -0.3113
69 V A 0.8468
70 Y A 0.0277
71 R A -0.4224
72 V A 0.2166
73 E A -0.3130
74 L A -0.3184
75 D A -1.3657
76 T A -0.8992
77 K A -1.8747
78 S A -1.4162
79 Y A -0.6259
80 W A -0.1947
81 K A -1.5275
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 -0.8979 2.3923 View CSV PDB
4.5 -0.9958 2.3923 View CSV PDB
5.0 -1.1147 2.3923 View CSV PDB
5.5 -1.2277 2.3923 View CSV PDB
6.0 -1.3056 2.3923 View CSV PDB
6.5 -1.3242 2.3923 View CSV PDB
7.0 -1.2803 2.3923 View CSV PDB
7.5 -1.1939 2.3923 View CSV PDB
8.0 -1.0858 2.3923 View CSV PDB
8.5 -0.9653 2.3923 View CSV PDB
9.0 -0.834 2.4515 View CSV PDB