Project name: fadce9dd55bc84f

Status: done

Started: 2025-12-26 14:14:53
Chain sequence(s) A: HMEEKISIITAARDIPADEELTEGSLTYRNVPKSVLPHGALLWKNVAMIYGQRAQHSIMRNDYILMSDIQL
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fadce9dd55bc84f/tmp/folded.pdb                (00:02:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:15)
Show buried residues
Minimal score value
-3.9478
Maximal score value
1.1959
Average score
-1.0341
Total score value
-73.4238
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 -1.2348
2 M A -1.0197
3 E A -3.2273
4 E A -3.9478
5 K A -3.5187
6 I A -1.9974
7 S A -1.1678
8 I A 0.0000
9 I A 0.0000
10 T A 0.0000
11 A A 0.0000
12 A A -1.7064
13 R A -2.5285
14 D A -2.8762
15 I A 0.0000
16 P A -1.8135
17 A A -2.3509
18 D A -3.3366
19 E A -2.8215
20 E A -3.0398
21 L A 0.0000
22 T A -1.6360
23 E A -2.1439
24 G A -1.4374
25 S A 0.0000
26 L A 0.0000
27 T A -0.5101
28 Y A 0.0026
29 R A -1.4029
30 N A -2.2050
31 V A 0.0000
32 P A -2.0229
33 K A -2.3668
34 S A -0.7000
35 V A 1.1959
36 L A 0.4427
37 P A 0.1227
38 H A -0.6276
39 G A -0.3143
40 A A 0.1891
41 L A 0.0000
42 L A -0.2603
43 W A -0.5211
44 K A -1.5182
45 N A -0.8699
46 V A -0.1915
47 A A -0.0229
48 M A 0.7634
49 I A 0.0000
50 Y A -0.4452
51 G A -1.2251
52 Q A -1.3143
53 R A -2.8330
54 A A 0.0000
55 Q A -2.4889
56 H A -1.9219
57 S A -1.4927
58 I A 0.0000
59 M A -1.6477
60 R A -3.2909
61 N A -2.7449
62 D A -2.0839
63 Y A -0.2268
64 I A 0.0000
65 L A 0.3820
66 M A 0.5019
67 S A -0.0559
68 D A 0.0000
69 I A 0.0000
70 Q A -0.9412
71 L A 1.0260
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.0588 1.3497 View CSV PDB
4.5 -1.1611 1.3504 View CSV PDB
5.0 -1.2814 1.3528 View CSV PDB
5.5 -1.3955 1.3597 View CSV PDB
6.0 -1.4789 1.3769 View CSV PDB
6.5 -1.5166 1.4101 View CSV PDB
7.0 -1.517 1.4579 View CSV PDB
7.5 -1.5004 1.5136 View CSV PDB
8.0 -1.4774 1.5723 View CSV PDB
8.5 -1.4491 1.632 View CSV PDB
9.0 -1.4115 1.6916 View CSV PDB