Project name: 85ffd1939d4b444

Status: done

Started: 2025-12-26 07:27:11
Chain sequence(s) A: HMLSTNPPDDLEDVWLASLQEKTLPGGGVITLGSAHRVAAHYGVSPQVATNWLKAVGLLQDRL
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                                          (00:01:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/85ffd1939d4b444/tmp/folded.pdb                (00:01:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:14)
Show buried residues
Minimal score value
-3.2531
Maximal score value
1.0449
Average score
-0.7923
Total score value
-49.9169
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 -0.3386
2 M A 0.7890
3 L A 0.5552
4 S A -0.2049
5 T A -0.5626
6 N A -1.6220
7 P A -1.4689
8 P A -1.9013
9 D A -3.1549
10 D A -3.2531
11 L A 0.0000
12 E A -2.8870
13 D A -2.8665
14 V A 0.0000
15 W A 0.0000
16 L A 0.2352
17 A A -0.3271
18 S A 0.0000
19 L A -0.0560
20 Q A -1.3221
21 E A -1.9438
22 K A -1.5086
23 T A -0.4120
24 L A 0.1200
25 P A -0.3579
26 G A -0.4887
27 G A -0.3704
28 G A 0.3266
29 V A 1.0449
30 I A 0.7210
31 T A -0.2361
32 L A 0.2518
33 G A -0.0405
34 S A -0.6654
35 A A -1.2444
36 H A -2.0921
37 R A -2.2832
38 V A 0.0000
39 A A 0.0000
40 A A -1.3301
41 H A -1.4967
42 Y A -0.5878
43 G A -0.7198
44 V A -0.3070
45 S A -0.7164
46 P A -1.3759
47 Q A -1.5102
48 V A -0.9189
49 A A 0.0000
50 T A -1.2214
51 N A -1.4407
52 W A 0.0000
53 L A 0.0000
54 K A -1.2544
55 A A -0.3832
56 V A 0.3114
57 G A -0.6852
58 L A -0.1794
59 L A -1.0881
60 Q A -2.2534
61 D A -2.9266
62 R A -2.2296
63 L A -0.0391
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 -0.5522 1.9957 View CSV PDB
4.5 -0.6339 1.9966 View CSV PDB
5.0 -0.724 1.9995 View CSV PDB
5.5 -0.805 2.0075 View CSV PDB
6.0 -0.8689 2.0256 View CSV PDB
6.5 -0.9172 2.0561 View CSV PDB
7.0 -0.9544 2.0956 View CSV PDB
7.5 -0.984 2.1391 View CSV PDB
8.0 -1.007 2.184 View CSV PDB
8.5 -1.0198 2.2293 View CSV PDB
9.0 -1.0172 2.2743 View CSV PDB