Project name: 689be195b89da54

Status: done

Started: 2025-12-26 07:21:58
Chain sequence(s) A: HMTGYAPADYIRLIRLQHAAQLLKQGEYTITEIADKVGFSDAKYFREVFKKYYGVSPSKYVEAE
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:04)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/689be195b89da54/tmp/folded.pdb                (00:02:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:49)
Show buried residues
Minimal score value
-3.3539
Maximal score value
2.0778
Average score
-0.9151
Total score value
-58.5688
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 -0.5634
2 M A 0.6012
3 T A 0.3308
4 G A 0.4286
5 Y A 1.5778
6 A A 0.7023
7 P A 0.6454
8 A A 0.7376
9 D A 0.9477
10 Y A 2.0778
11 I A 1.8292
12 R A 0.3488
13 L A 1.0375
14 I A 0.9566
15 R A -0.8719
16 L A 0.0000
17 Q A -1.4738
18 H A -1.8549
19 A A 0.0000
20 A A 0.0000
21 Q A -2.5186
22 L A 0.0000
23 L A 0.0000
24 K A -3.0517
25 Q A -2.4637
26 G A -2.0293
27 E A -2.4432
28 Y A -1.3914
29 T A -0.6053
30 I A -0.9489
31 T A -1.6710
32 E A -2.4396
33 I A 0.0000
34 A A 0.0000
35 D A -3.3539
36 K A -3.1460
37 V A 0.0000
38 G A -2.1268
39 F A 0.0000
40 S A -1.4080
41 D A -1.6526
42 A A -2.0037
43 K A -2.2869
44 Y A -1.0938
45 F A 0.0000
46 R A -2.8837
47 E A -2.9745
48 V A 0.0000
49 F A 0.0000
50 K A -2.5077
51 K A -2.4168
52 Y A -0.7025
53 Y A -0.3562
54 G A -1.1563
55 V A -1.0870
56 S A -1.5806
57 P A 0.0000
58 S A -1.2542
59 K A -2.3366
60 Y A -1.5329
61 V A -1.4831
62 E A -2.6424
63 A A -1.9517
64 E A -2.5255
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 -1.0114 3.4443 View CSV PDB
4.5 -1.0954 3.4202 View CSV PDB
5.0 -1.1955 3.3942 View CSV PDB
5.5 -1.2869 3.3674 View CSV PDB
6.0 -1.3424 3.3404 View CSV PDB
6.5 -1.3432 3.3134 View CSV PDB
7.0 -1.2929 3.2866 View CSV PDB
7.5 -1.21 3.2604 View CSV PDB
8.0 -1.1102 3.2359 View CSV PDB
8.5 -1.0005 3.2153 View CSV PDB
9.0 -0.8834 3.2003 View CSV PDB