Project name: 744e45138c2853a

Status: done

Started: 2025-12-26 14:18:19
Chain sequence(s) A: HMQYSDLVVGFLQTGSEGGWRAANTASFKETAEQLGLTLKFYDSQNDLAKQVAGFQQFIEDPEVNVI
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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (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                                          (00:01:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/744e45138c2853a/tmp/folded.pdb                (00:01:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:07)
Show buried residues
Minimal score value
-3.0542
Maximal score value
2.4395
Average score
-0.5025
Total score value
-33.6652
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 H A -0.9493
2 M A -0.2756
3 Q A -1.0742
4 Y A -0.1507
5 S A -0.9888
6 D A -2.0812
7 L A -0.6631
8 V A 0.0000
9 V A 0.7081
10 G A 0.0000
11 F A 1.4591
12 L A 1.1637
13 Q A 0.0000
14 T A -1.1310
15 G A 0.0000
16 S A -1.8778
17 E A -2.5143
18 G A -1.3983
19 G A -0.7024
20 W A 0.1750
21 R A -0.8699
22 A A -0.5661
23 A A -0.0039
24 N A -0.2978
25 T A -0.1665
26 A A -0.5469
27 S A -0.8802
28 F A -0.2905
29 K A -1.8656
30 E A -2.9185
31 T A -1.7524
32 A A 0.0000
33 E A -3.0542
34 Q A -2.3212
35 L A -0.8931
36 G A -1.4741
37 L A -0.8382
38 T A -0.5429
39 L A 0.2775
40 K A 0.2896
41 F A 1.0848
42 Y A 0.4200
43 D A -0.8359
44 S A 0.0000
45 Q A -2.4277
46 N A -2.3676
47 D A -1.1901
48 L A 0.8068
49 A A 0.7201
50 K A -0.3119
51 Q A 0.3615
52 V A 1.8841
53 A A 0.7963
54 G A 0.0000
55 F A 1.7577
56 Q A -0.1508
57 Q A -0.9057
58 F A 0.0000
59 I A 0.7397
60 E A -1.6852
61 D A -1.7779
62 P A -1.6585
63 E A -2.3071
64 V A -0.7781
65 N A -0.7317
66 V A 1.4682
67 I A 2.4395
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 0.4996 4.2101 View CSV PDB
4.5 0.3965 4.1807 View CSV PDB
5.0 0.263 4.134 View CSV PDB
5.5 0.1196 4.0796 View CSV PDB
6.0 -0.0108 4.0304 View CSV PDB
6.5 -0.1106 3.9974 View CSV PDB
7.0 -0.1726 3.9868 View CSV PDB
7.5 -0.2025 3.997 View CSV PDB
8.0 -0.2117 4.0193 View CSV PDB
8.5 -0.2064 4.0465 View CSV PDB
9.0 -0.1882 4.0751 View CSV PDB