Project name: 125

Status: done

Started: 2026-05-09 09:22:20
Chain sequence(s) A: KPVVDAAQAIALLTPGSGEDQVVTQAGQDLLFPLLDAAAAALAADPAIDAAGLAAALAESFDIEGDATALAAALLAALGA
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1da6b8a7285c3fd/tmp/folded.pdb                (00:00:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:40)
Show buried residues
Minimal score value
-3.1023
Maximal score value
1.9468
Average score
-0.6607
Total score value
-52.8598
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 K A -2.1630
2 P A -0.6555
3 V A -0.0793
4 V A 0.0000
5 D A -2.3905
6 A A 0.0000
7 A A -1.1468
8 Q A -1.0065
9 A A 0.0000
10 I A 0.2760
11 A A 0.3907
12 L A 1.1656
13 L A 0.6343
14 T A 0.1324
15 P A -0.7633
16 G A -1.2649
17 S A -1.5145
18 G A -2.1949
19 E A -3.1023
20 D A -2.7372
21 Q A -1.1843
22 V A 1.5157
23 V A 1.9468
24 T A 0.3206
25 Q A -1.3940
26 A A -0.9826
27 G A -0.1004
28 Q A -0.5951
29 D A -1.6704
30 L A -0.3943
31 L A 0.2822
32 F A 0.7987
33 P A -0.1603
34 L A 0.0000
35 L A 0.2074
36 D A -1.1102
37 A A -0.4630
38 A A 0.0000
39 A A -0.4604
40 A A -0.5228
41 A A -0.5123
42 L A -0.7169
43 A A -0.3685
44 A A -0.7046
45 D A -1.8889
46 P A -1.1088
47 A A -0.8857
48 I A -1.1164
49 D A -1.8602
50 A A -0.7907
51 A A -0.5053
52 G A -0.7766
53 L A 0.0000
54 A A 0.0000
55 A A -0.4078
56 A A -0.5398
57 L A 0.0000
58 A A -1.6740
59 E A -2.3477
60 S A -1.6427
61 F A 0.0000
62 D A -2.4871
63 I A -2.2562
64 E A -2.9620
65 G A -2.7891
66 D A -2.4966
67 A A -1.6065
68 T A -0.8485
69 A A -0.5258
70 L A 0.0000
71 A A 0.0000
72 A A -0.0863
73 A A 0.3746
74 L A 0.0000
75 L A 0.0000
76 A A 0.2144
77 A A 0.3873
78 L A 0.6120
79 G A -0.0626
80 A A -0.0944
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 0.9044 4.4345 View CSV PDB
4.5 0.7636 4.2463 View CSV PDB
5.0 0.5954 4.0224 View CSV PDB
5.5 0.4179 3.7839 View CSV PDB
6.0 0.244 3.5404 View CSV PDB
6.5 0.0821 3.2955 View CSV PDB
7.0 -0.0634 3.0509 View CSV PDB
7.5 -0.1926 2.8087 View CSV PDB
8.0 -0.3055 2.5741 View CSV PDB
8.5 -0.397 2.3605 View CSV PDB
9.0 -0.4599 2.3443 View CSV PDB