Project name: 8e2261f6dba77be

Status: done

Started: 2025-12-26 07:20:45
Chain sequence(s) A: HMEVNKDALLSLYNTVKDLKEEDYTADSFAPFKLALEEAQNILALEEATEEEVDKALEDLSLARDGLVLVT
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                                          (00:02:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8e2261f6dba77be/tmp/folded.pdb                (00:02:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:48)
Show buried residues
Minimal score value
-4.7498
Maximal score value
2.3552
Average score
-1.432
Total score value
-101.6728
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 -1.1595
2 M A -0.6172
3 E A -2.5954
4 V A -2.7545
5 N A -2.5344
6 K A -2.0208
7 D A -1.9031
8 A A -1.1391
9 L A 0.0000
10 L A -0.2951
11 S A -0.5795
12 L A 0.0000
13 Y A -1.1697
14 N A -1.5635
15 T A -1.0103
16 V A 0.0000
17 K A -2.7333
18 D A -2.8641
19 L A -2.6376
20 K A -3.8878
21 E A -3.5500
22 E A -3.2780
23 D A -2.1382
24 Y A -0.2828
25 T A 0.1416
26 A A -0.8847
27 D A -1.5202
28 S A 0.0000
29 F A 0.0000
30 A A -0.5830
31 P A -0.3285
32 F A 0.0000
33 K A -1.0772
34 L A -0.2208
35 A A 0.0000
36 L A -2.1136
37 E A -3.0206
38 E A -3.4718
39 A A 0.0000
40 Q A -2.5402
41 N A -2.6257
42 I A -1.9576
43 L A -1.3832
44 A A -1.0643
45 L A -1.1598
46 E A -2.6555
47 E A -2.9412
48 A A 0.0000
49 T A -3.0581
50 E A -4.2703
51 E A -4.0479
52 E A -3.3877
53 V A 0.0000
54 D A -4.6809
55 K A -4.7498
56 A A 0.0000
57 L A -2.3658
58 E A -3.3008
59 D A -3.1124
60 L A 0.0000
61 S A -1.2952
62 L A -0.4640
63 A A -0.9098
64 R A -1.4378
65 D A -1.6711
66 G A -0.8086
67 L A 0.3873
68 V A 2.0784
69 L A 2.3552
70 V A 1.9613
71 T A 1.2254
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 -0.4241 3.3427 View CSV PDB
4.5 -0.6754 3.1964 View CSV PDB
5.0 -0.9959 3.0028 View CSV PDB
5.5 -1.3381 2.7906 View CSV PDB
6.0 -1.6545 2.5865 View CSV PDB
6.5 -1.9044 2.4093 View CSV PDB
7.0 -2.0732 2.2607 View CSV PDB
7.5 -2.1805 2.1294 View CSV PDB
8.0 -2.2524 2.0063 View CSV PDB
8.5 -2.2977 1.8893 View CSV PDB
9.0 -2.3116 1.7834 View CSV PDB