Project name: 3f9e970f16768ae

Status: done

Started: 2025-12-26 07:15:30
Chain sequence(s) A: HMDDGLTSAESKVAHLFAGGRSNRDVAAELGVSPATVRNQLASIYRKLDIHSKTELARLFPP
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                                          (00:01:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3f9e970f16768ae/tmp/folded.pdb                (00:01:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:16)
Show buried residues
Minimal score value
-3.0763
Maximal score value
0.0417
Average score
-1.2197
Total score value
-75.6236
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 -0.8103
2 M A -0.2233
3 D A -1.0945
4 D A -2.0446
5 G A -1.3960
6 L A -0.9517
7 T A -0.7010
8 S A -0.6615
9 A A -0.5445
10 E A 0.0000
11 S A -1.1825
12 K A -1.6977
13 V A 0.0000
14 A A 0.0000
15 H A -1.5511
16 L A -1.4318
17 F A 0.0000
18 A A -1.4893
19 G A -1.2660
20 G A -1.4580
21 R A -1.9889
22 S A -1.8352
23 N A -2.3670
24 R A -3.0763
25 D A -2.7361
26 V A 0.0000
27 A A 0.0000
28 A A -1.6156
29 E A -2.0672
30 L A -0.9573
31 G A -0.5766
32 V A 0.0417
33 S A -0.4648
34 P A -1.4978
35 A A -1.1752
36 T A -0.9227
37 V A 0.0000
38 R A -2.7170
39 N A -1.9297
40 Q A -1.6183
41 L A 0.0000
42 A A -1.5734
43 S A -1.6435
44 I A 0.0000
45 Y A -2.0307
46 R A -3.0237
47 K A -2.6845
48 L A -2.0737
49 D A -2.8844
50 I A 0.0000
51 H A -1.8727
52 S A -1.2372
53 K A -1.3785
54 T A -1.2944
55 E A -1.7640
56 L A 0.0000
57 A A -1.5044
58 R A -1.9882
59 L A -0.8663
60 F A 0.0000
61 P A -0.9886
62 P A -0.8076
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 -1.4818 1.8716 View CSV PDB
4.5 -1.534 1.8811 View CSV PDB
5.0 -1.5959 1.9033 View CSV PDB
5.5 -1.652 1.94 View CSV PDB
6.0 -1.6897 1.979 View CSV PDB
6.5 -1.7052 2.0053 View CSV PDB
7.0 -1.7062 2.0175 View CSV PDB
7.5 -1.7045 2.022 View CSV PDB
8.0 -1.7039 2.0235 View CSV PDB
8.5 -1.7012 2.0239 View CSV PDB
9.0 -1.6919 2.0241 View CSV PDB