Project name: e154f98e62223bb

Status: done

Started: 2025-12-26 14:07:19
Chain sequence(s) A: HMWWGFETLPEVKELTPSYMEFIGGVMEKYAKMGITSWRLDVADELPDWFLVKIRAAMEETAPDSVLIG
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 partially or entirely disordered. Average 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                                          (00:02:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e154f98e62223bb/tmp/folded.pdb                (00:02:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:45)
Show buried residues
Minimal score value
-2.9362
Maximal score value
1.4412
Average score
-0.5565
Total score value
-38.3959
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 -0.8358
2 M A 0.3732
3 W A 0.8456
4 W A 1.4015
5 G A 0.6173
6 F A 1.4412
7 E A -0.6814
8 T A 0.0575
9 L A 1.0328
10 P A -0.0580
11 E A -0.4782
12 V A -0.0175
13 K A -1.3631
14 E A -0.2955
15 L A 0.2217
16 T A -0.2567
17 P A -0.5043
18 S A -0.4306
19 Y A 0.1071
20 M A -0.4783
21 E A -0.9797
22 F A 0.8499
23 I A 0.0000
24 G A -1.0325
25 G A -0.9800
26 V A -0.4095
27 M A -0.8569
28 E A -2.3206
29 K A -2.2653
30 Y A -0.1958
31 A A -0.7523
32 K A -1.7634
33 M A 0.1594
34 G A 0.0965
35 I A 1.3220
36 T A 0.2346
37 S A 0.6998
38 W A 0.1119
39 R A -1.5257
40 L A 0.0000
41 D A -2.4313
42 V A -1.7388
43 A A -2.1365
44 D A -2.9362
45 E A -2.7017
46 L A -1.5443
47 P A -0.9906
48 D A -1.3522
49 W A 0.5526
50 F A 0.0000
51 L A 0.2433
52 V A 1.1313
53 K A -0.3269
54 I A 0.0000
55 R A -0.3994
56 A A -1.1031
57 A A -1.5341
58 M A 0.0000
59 E A -2.9359
60 E A -2.7085
61 T A -2.2097
62 A A -1.3767
63 P A -2.0752
64 D A -1.8322
65 S A 0.0000
66 V A 0.9779
67 L A 0.7688
68 I A 0.3169
69 G A -1.1443
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 0.4662 5.5627 View CSV PDB
4.5 0.3321 5.4384 View CSV PDB
5.0 0.1543 5.2486 View CSV PDB
5.5 -0.0402 5.0271 View CSV PDB
6.0 -0.2163 4.8155 View CSV PDB
6.5 -0.3443 4.6617 View CSV PDB
7.0 -0.4124 4.6521 View CSV PDB
7.5 -0.4313 4.6524 View CSV PDB
8.0 -0.4193 4.6538 View CSV PDB
8.5 -0.3861 4.6544 View CSV PDB
9.0 -0.3325 4.6547 View CSV PDB