Project name: 2f778de160a3c1e

Status: done

Started: 2025-12-26 07:20:20
Chain sequence(s) A: HMNLQSLPSVYALLLVDVAENWQVKPEQLLSELGLTREMLLEPQRRISLDDMNKLLITASQLTQQ
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                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2f778de160a3c1e/tmp/folded.pdb                (00:01:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:35)
Show buried residues
Minimal score value
-3.3499
Maximal score value
2.1558
Average score
-0.7178
Total score value
-46.6576
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 -0.6211
2 M A 0.2685
3 N A -0.6111
4 L A 0.6137
5 Q A -1.0209
6 S A -0.8494
7 L A 0.1079
8 P A -0.3613
9 S A 0.0000
10 V A 1.7380
11 Y A 1.8350
12 A A 0.0000
13 L A 1.5482
14 L A 2.1558
15 L A 1.5376
16 V A 0.0000
17 D A -0.4416
18 V A 0.7385
19 A A 0.0000
20 E A -1.9869
21 N A -1.7045
22 W A -0.9326
23 Q A -1.7644
24 V A 0.0000
25 K A -3.3499
26 P A -2.6999
27 E A -3.3392
28 Q A -2.8198
29 L A 0.0000
30 L A 0.0000
31 S A -2.0868
32 E A -2.5537
33 L A -1.3152
34 G A -1.0746
35 L A -1.0298
36 T A -1.0271
37 R A -1.5357
38 E A -1.6845
39 M A -0.8280
40 L A 0.0000
41 L A 0.1963
42 E A -1.4995
43 P A -1.0974
44 Q A -1.8797
45 R A -1.5928
46 R A -1.6389
47 I A 0.0000
48 S A -1.4435
49 L A -1.5020
50 D A -2.6595
51 D A -1.7743
52 M A 0.0000
53 N A -1.4206
54 K A -1.5093
55 L A 0.0000
56 L A 0.8196
57 I A 1.3354
58 T A -0.0324
59 A A 0.0000
60 S A -0.5448
61 Q A -1.0149
62 L A -0.6730
63 T A 0.0000
64 Q A -1.9549
65 Q A -1.6766
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 -0.2974 2.8496 View CSV PDB
4.5 -0.4021 2.7613 View CSV PDB
5.0 -0.5245 2.6554 View CSV PDB
5.5 -0.643 2.5412 View CSV PDB
6.0 -0.7383 2.4251 View CSV PDB
6.5 -0.799 2.312 View CSV PDB
7.0 -0.8281 2.2059 View CSV PDB
7.5 -0.8378 2.1901 View CSV PDB
8.0 -0.8374 2.3001 View CSV PDB
8.5 -0.829 2.4135 View CSV PDB
9.0 -0.8106 2.5295 View CSV PDB