Project name: 8e2257b3638bc91

Status: done

Started: 2025-12-26 07:26:59
Chain sequence(s) A: HMAELTYTTRGVRQRGQKDSWEITFSHKDPITGEAVRTYHTVEAKTRRQALRKRDELVLELERKG
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                                          (00:02:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8e2257b3638bc91/tmp/folded.pdb                (00:02:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:38)
Show buried residues
Minimal score value
-4.0866
Maximal score value
1.1721
Average score
-1.8673
Total score value
-121.374
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 -0.7280
2 M A -0.1735
3 A A -0.7373
4 E A -2.5882
5 L A -1.8388
6 T A -0.9957
7 Y A -0.6482
8 T A -0.8772
9 T A -1.3371
10 R A -2.0287
11 G A -1.3497
12 V A -1.7345
13 R A -3.0999
14 Q A -4.0535
15 R A -3.6290
16 G A -2.8346
17 Q A -3.2937
18 K A -3.8714
19 D A -4.0866
20 S A -3.7099
21 W A 0.0000
22 E A -1.6327
23 I A 0.0000
24 T A -0.9574
25 F A 0.0000
26 S A 0.0000
27 H A -1.5791
28 K A -2.5815
29 D A -1.3983
30 P A -0.4308
31 I A 1.1721
32 T A -0.2185
33 G A -1.2984
34 E A -2.3912
35 A A -1.8543
36 V A -1.3744
37 R A -1.9785
38 T A -0.3732
39 Y A 0.5500
40 H A 0.4242
41 T A -0.9621
42 V A -1.5134
43 E A -3.1368
44 A A 0.0000
45 K A -3.4455
46 T A -3.0063
47 R A -3.5665
48 R A -3.4794
49 Q A -3.3857
50 A A 0.0000
51 L A -2.8597
52 R A -3.9477
53 K A -3.5539
54 R A -2.6431
55 D A -3.0787
56 E A -3.1417
57 L A -1.9606
58 V A -1.1435
59 L A -1.1903
60 E A -2.6537
61 L A -1.9533
62 E A -2.3773
63 R A -3.4361
64 K A -3.1682
65 G A -2.2330
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 -2.41 3.1018 View CSV PDB
4.5 -2.527 3.033 View CSV PDB
5.0 -2.6752 2.9476 View CSV PDB
5.5 -2.8245 2.8591 View CSV PDB
6.0 -2.9416 2.784 View CSV PDB
6.5 -2.9993 2.7408 View CSV PDB
7.0 -2.993 2.7378 View CSV PDB
7.5 -2.9422 2.7645 View CSV PDB
8.0 -2.8686 2.8077 View CSV PDB
8.5 -2.7825 2.8616 View CSV PDB
9.0 -2.6861 2.9237 View CSV PDB