Project name: 8f42fc694ddb112

Status: done

Started: 2025-12-26 07:18:15
Chain sequence(s) A: HMNEIIYLSRDVDASIIPAGSKVTLAKGVPAYITQSLGGSYTVVVNGNMFRIESEDADALGLEPEK
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                                          (00:01:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8f42fc694ddb112/tmp/folded.pdb                (00:01:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:06)
Show buried residues
Minimal score value
-3.7211
Maximal score value
1.1376
Average score
-0.8845
Total score value
-58.3749
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 -1.1109
2 M A -0.3828
3 N A -1.2747
4 E A -1.1165
5 I A 1.1376
6 I A 1.1369
7 Y A 1.1346
8 L A 0.0000
9 S A -1.2321
10 R A -2.5517
11 D A -3.2206
12 V A 0.0000
13 D A -2.8938
14 A A 0.0000
15 S A -1.4481
16 I A -0.3078
17 I A -0.0960
18 P A -0.1623
19 A A -0.2230
20 G A -0.8776
21 S A -0.9190
22 K A -2.0447
23 V A -0.9067
24 T A -1.4457
25 L A 0.0000
26 A A -1.6863
27 K A -2.4949
28 G A -0.8379
29 V A -0.2327
30 P A 0.4602
31 A A 0.0000
32 Y A 0.3998
33 I A -0.1376
34 T A -0.7024
35 Q A -0.9447
36 S A -0.2653
37 L A 0.7209
38 G A -0.4451
39 G A -1.2182
40 S A 0.0000
41 Y A 0.0000
42 T A 0.0000
43 V A 0.0000
44 V A 0.0000
45 V A 0.0000
46 N A -1.6469
47 G A -1.3743
48 N A -1.1692
49 M A -0.1958
50 F A 0.0000
51 R A -1.9152
52 I A 0.0000
53 E A -2.6896
54 S A 0.0000
55 E A -3.4734
56 D A -2.8308
57 A A 0.0000
58 D A -2.0697
59 A A 0.0000
60 L A 0.0000
61 G A -0.7887
62 L A -1.1473
63 E A -2.8497
64 P A -3.1825
65 E A -3.7211
66 K A -3.1316
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 -0.4897 2.7806 View CSV PDB
4.5 -0.5973 2.622 View CSV PDB
5.0 -0.7284 2.416 View CSV PDB
5.5 -0.8617 2.2138 View CSV PDB
6.0 -0.9737 2.2138 View CSV PDB
6.5 -1.0443 2.2138 View CSV PDB
7.0 -1.072 2.2138 View CSV PDB
7.5 -1.0719 2.2138 View CSV PDB
8.0 -1.0565 2.2138 View CSV PDB
8.5 -1.029 2.2138 View CSV PDB
9.0 -0.9886 2.2138 View CSV PDB