Project name: 7016

Status: done

Started: 2026-05-09 09:08:18
Chain sequence(s) A: AALQALVADLAATLKRVGPVVTLDADGEEITYADADAKLVAIVDALVAAGLVEASQKAEFLALLKAELAA
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                                          (00:00:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3398cd83ab1a36d/tmp/folded.pdb                (00:00:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:00)
Show buried residues
Minimal score value
-3.0792
Maximal score value
2.8396
Average score
-0.6022
Total score value
-42.1524
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 0.0130
2 A A 0.0977
3 L A -0.4343
4 Q A -0.6920
5 A A -0.4188
6 L A -0.1330
7 V A 0.0000
8 A A -0.7528
9 D A -1.6382
10 L A -0.9516
11 A A 0.0000
12 A A -1.2120
13 T A -0.9235
14 L A -0.3956
15 K A -1.7134
16 R A -1.6691
17 V A 0.6911
18 G A 0.0457
19 P A 0.9041
20 V A 2.8396
21 V A 2.1680
22 T A 0.8574
23 L A -0.4846
24 D A -2.0642
25 A A -1.7897
26 D A -2.9361
27 G A -2.5310
28 E A -3.0792
29 E A -2.0213
30 I A -0.0579
31 T A 0.0567
32 Y A -0.1446
33 A A -0.7706
34 D A -2.0320
35 A A -1.3048
36 D A -1.6697
37 A A -0.7635
38 K A -0.6802
39 L A -0.3703
40 V A 0.2625
41 A A -0.0753
42 I A 0.1208
43 V A 0.0000
44 D A -1.2724
45 A A -0.1455
46 L A 0.0849
47 V A -0.5513
48 A A -0.2478
49 A A 0.0028
50 G A -0.2101
51 L A 0.9305
52 V A 0.0000
53 E A -1.8135
54 A A -1.3123
55 S A -1.4146
56 Q A -1.9505
57 K A -1.7756
58 A A -1.0145
59 E A -1.9991
60 F A 0.0000
61 L A -0.7100
62 A A -0.6698
63 L A -0.4356
64 L A 0.0000
65 K A -0.7685
66 A A -0.2467
67 E A -0.7271
68 L A -0.1772
69 A A -0.0275
70 A A -0.0483
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 0.4561 3.5276 View CSV PDB
4.5 0.3076 3.5276 View CSV PDB
5.0 0.1207 3.5276 View CSV PDB
5.5 -0.0812 3.5276 View CSV PDB
6.0 -0.2746 3.5276 View CSV PDB
6.5 -0.4385 3.5276 View CSV PDB
7.0 -0.5615 3.5276 View CSV PDB
7.5 -0.649 3.5276 View CSV PDB
8.0 -0.7121 3.5276 View CSV PDB
8.5 -0.7529 3.5276 View CSV PDB
9.0 -0.7662 3.5276 View CSV PDB