Project name: 6d1b82d0a2540bd

Status: done

Started: 2025-12-26 07:19:05
Chain sequence(s) A: HMNPDNAYINKIQELVDKLNYYTKLYDEGNPAISDKEWDDMYFKLQDLENFYGVYLSDSPTQN
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.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6d1b82d0a2540bd/tmp/folded.pdb                (00:01:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:13)
Show buried residues
Minimal score value
-3.9552
Maximal score value
1.0393
Average score
-1.4221
Total score value
-89.5896
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 -0.8378
2 M A -0.5251
3 N A -1.8133
4 P A -1.4399
5 D A -1.9026
6 N A -2.1089
7 A A -1.5162
8 Y A -1.4735
9 I A -1.1162
10 N A -2.8086
11 K A -3.0979
12 I A 0.0000
13 Q A -2.9300
14 E A -3.7133
15 L A -2.4133
16 V A 0.0000
17 D A -3.1309
18 K A -1.9390
19 L A 0.0000
20 N A -1.1877
21 Y A 0.0631
22 Y A -0.6777
23 T A -1.3901
24 K A -2.3049
25 L A -1.5058
26 Y A -1.4617
27 D A -3.0730
28 E A -3.3282
29 G A -2.3905
30 N A -2.2282
31 P A -1.3788
32 A A -0.1874
33 I A -0.7644
34 S A -2.0701
35 D A -3.3417
36 K A -3.9552
37 E A -3.5516
38 W A -2.4001
39 D A -2.6853
40 D A -2.8548
41 M A -1.7596
42 Y A -0.8167
43 F A 0.0585
44 K A -1.6562
45 L A 0.0000
46 Q A -1.0101
47 D A -1.7366
48 L A -0.4666
49 E A 0.0000
50 N A -0.9286
51 F A 1.0041
52 Y A 0.9171
53 G A 0.1909
54 V A 1.0393
55 Y A 0.5862
56 L A -0.0114
57 S A -1.0069
58 D A -2.4332
59 S A 0.0000
60 P A -1.3928
61 T A -0.8200
62 Q A -1.8617
63 N A -2.0447
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 -0.2533 4.1245 View CSV PDB
4.5 -0.4295 4.0274 View CSV PDB
5.0 -0.6421 3.916 View CSV PDB
5.5 -0.8574 3.7991 View CSV PDB
6.0 -1.0435 3.6804 View CSV PDB
6.5 -1.1825 3.5613 View CSV PDB
7.0 -1.2773 3.4425 View CSV PDB
7.5 -1.341 3.3253 View CSV PDB
8.0 -1.3841 3.2128 View CSV PDB
8.5 -1.4044 3.1131 View CSV PDB
9.0 -1.3885 3.0388 View CSV PDB