Project name: 8f7df4ab3e05713

Status: done

Started: 2025-12-26 11:59:54
Chain sequence(s) A: HMASLITIGNGASKKYKLTWDVNTTDGTRKRKSKTFPAGTLLSTVKQFKLKVEQEYALGELQ
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                                          (00:04:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8f7df4ab3e05713/tmp/folded.pdb                (00:04:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:58)
Show buried residues
Minimal score value
-4.1105
Maximal score value
1.3655
Average score
-1.0048
Total score value
-62.3001
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 -0.8239
2 M A -0.1108
3 A A 0.0000
4 S A -0.0305
5 L A 0.3634
6 I A 1.2199
7 T A 0.3409
8 I A 0.1347
9 G A -1.2289
10 N A -1.9761
11 G A -1.5453
12 A A -1.0148
13 S A -1.2836
14 K A -1.7586
15 K A -0.8897
16 Y A -0.0502
17 K A -0.2785
18 L A 0.0000
19 T A -0.8729
20 W A 0.0000
21 D A -2.5790
22 V A 0.0000
23 N A -3.0684
24 T A -2.3693
25 T A -1.6629
26 D A -2.4319
27 G A -2.1565
28 T A -2.3685
29 R A -3.9191
30 K A -4.1105
31 R A -3.6676
32 K A -2.4953
33 S A -1.5080
34 K A -1.2977
35 T A -0.5828
36 F A -0.3152
37 P A -0.5483
38 A A -0.6897
39 G A -0.3333
40 T A 0.4112
41 L A 1.3655
42 L A 0.6694
43 S A -0.1864
44 T A -0.0068
45 V A 0.0000
46 K A -1.3553
47 Q A -1.4097
48 F A -0.7084
49 K A -0.8343
50 L A -0.2666
51 K A -1.6856
52 V A 0.0000
53 E A -0.7356
54 Q A -1.2860
55 E A -1.8481
56 Y A -1.0195
57 A A -0.3045
58 L A 0.2706
59 G A -1.1778
60 E A -2.2418
61 L A -1.8710
62 Q A -2.1705
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 -1.1979 1.7356 View CSV PDB
4.5 -1.2362 1.6816 View CSV PDB
5.0 -1.2823 1.686 View CSV PDB
5.5 -1.3218 1.6982 View CSV PDB
6.0 -1.3313 1.7268 View CSV PDB
6.5 -1.2912 1.7776 View CSV PDB
7.0 -1.2033 1.8456 View CSV PDB
7.5 -1.0842 1.9221 View CSV PDB
8.0 -0.9484 2.0017 View CSV PDB
8.5 -0.8045 2.0822 View CSV PDB
9.0 -0.6576 2.1622 View CSV PDB