Project name: 4cfa6eeda0a77e5

Status: done

Started: 2025-12-26 11:56:08
Chain sequence(s) A: HMEDYIVLKTSDLAKASKILHDQLGYRLKVVNATDEIHIFTHSHEINKIVQTLGAEKVTINEIYYAR
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:59)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4cfa6eeda0a77e5/tmp/folded.pdb                (00:02:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:51)
Show buried residues
Minimal score value
-3.4048
Maximal score value
0.5885
Average score
-1.174
Total score value
-78.657
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 -1.0625
2 M A -0.8070
3 E A -2.1413
4 D A -1.8182
5 Y A -0.8901
6 I A 0.0000
7 V A 0.0000
8 L A 0.0000
9 K A -1.6335
10 T A 0.0000
11 S A -1.2726
12 D A -1.5262
13 L A -1.1061
14 A A -0.9869
15 K A -2.0685
16 A A 0.0000
17 S A -1.8997
18 K A -3.0635
19 I A 0.0000
20 L A 0.0000
21 H A -3.1656
22 D A -3.4048
23 Q A -2.6319
24 L A -1.8950
25 G A -2.0780
26 Y A -1.7890
27 R A -1.9073
28 L A -1.1501
29 K A -0.8825
30 V A 0.0796
31 V A -0.4321
32 N A -1.5128
33 A A -0.7924
34 T A -1.0990
35 D A -2.3119
36 E A 0.0000
37 I A 0.0000
38 H A -0.1251
39 I A 0.0000
40 F A -0.8552
41 T A -0.9366
42 H A -1.4352
43 S A -1.1651
44 H A -1.8002
45 E A -1.6066
46 I A -0.9461
47 N A -2.0718
48 K A -2.1499
49 I A 0.0000
50 V A -0.6769
51 Q A -2.0318
52 T A -1.6132
53 L A 0.0000
54 G A -1.5455
55 A A -1.4652
56 E A -2.4038
57 K A -2.6558
58 V A 0.0000
59 T A -1.2223
60 I A -0.8286
61 N A -2.1253
62 E A -1.7563
63 I A 0.0102
64 Y A 0.5885
65 Y A 0.0717
66 A A -0.7281
67 R A -1.9339
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 -1.5092 0.6816 View CSV PDB
4.5 -1.573 0.6258 View CSV PDB
5.0 -1.6445 0.5652 View CSV PDB
5.5 -1.702 0.4738 View CSV PDB
6.0 -1.7248 0.3641 View CSV PDB
6.5 -1.7086 0.2761 View CSV PDB
7.0 -1.6686 0.241 View CSV PDB
7.5 -1.621 0.2316 View CSV PDB
8.0 -1.5715 0.236 View CSV PDB
8.5 -1.5181 0.2458 View CSV PDB
9.0 -1.4575 0.3288 View CSV PDB