Project name: 7194ac301407297

Status: done

Started: 2025-12-26 14:00:21
Chain sequence(s) A: HMSKYLYDAKTNMFYPFTLESQYKESGLWPHNGVEVDEDIFIKYLSPPPGKVRVAGDDGYPAWDD
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                                          (00:02:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7194ac301407297/tmp/folded.pdb                (00:02:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:42)
Show buried residues
Minimal score value
-3.0466
Maximal score value
1.5081
Average score
-0.9467
Total score value
-61.5332
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 -0.7506
2 M A -0.5239
3 S A -1.2285
4 K A -2.3410
5 Y A -1.1175
6 L A -0.8127
7 Y A 0.0000
8 D A 0.0000
9 A A -1.2538
10 K A -1.9029
11 T A -0.7800
12 N A -0.4675
13 M A 0.4352
14 F A 0.4239
15 Y A 0.3702
16 P A -0.3487
17 F A -0.3440
18 T A -0.1809
19 L A -0.1415
20 E A -0.9197
21 S A -1.7088
22 Q A -2.1535
23 Y A -1.2874
24 K A -2.8139
25 E A -3.0466
26 S A -1.6351
27 G A -1.1827
28 L A 0.2724
29 W A -0.6551
30 P A -0.9228
31 H A -1.6679
32 N A -2.2292
33 G A -1.4293
34 V A -0.9702
35 E A -2.1309
36 V A 0.0000
37 D A -2.2576
38 E A -1.7799
39 D A -1.9306
40 I A -0.8134
41 F A 0.1063
42 I A 1.0060
43 K A -0.5713
44 Y A 0.0000
45 L A 1.5081
46 S A 0.3813
47 P A -0.4566
48 P A -0.8913
49 P A -0.8777
50 G A -1.4950
51 K A -1.7706
52 V A -0.0345
53 R A 0.0214
54 V A -0.2913
55 A A -0.9493
56 G A -1.4917
57 D A -2.5360
58 D A -2.4746
59 G A -1.5743
60 Y A -0.4557
61 P A 0.0000
62 A A -0.6033
63 W A -0.8590
64 D A -2.3134
65 D A -2.6843
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 -0.3879 2.1416 View CSV PDB
4.5 -0.5111 1.9725 View CSV PDB
5.0 -0.6608 1.7742 View CSV PDB
5.5 -0.8118 1.7359 View CSV PDB
6.0 -0.9355 1.7814 View CSV PDB
6.5 -1.0125 1.8605 View CSV PDB
7.0 -1.0459 1.9649 View CSV PDB
7.5 -1.0504 2.0815 View CSV PDB
8.0 -1.036 2.2024 View CSV PDB
8.5 -1.0042 2.3244 View CSV PDB
9.0 -0.9507 2.4457 View CSV PDB