Project name: ed1bed8660292e4

Status: done

Started: 2025-12-26 14:09:29
Chain sequence(s) A: HMKAVAGLNERELEFLKLAATELTYKEIAEQMHLSPRTIDGYRDDLFEKLNIRSRVGLVLFAIKNGIVR
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 partially or entirely disordered. Average 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                                          (00:03:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ed1bed8660292e4/tmp/folded.pdb                (00:03:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:06)
Show buried residues
Minimal score value
-3.7499
Maximal score value
1.8783
Average score
-1.1944
Total score value
-82.4105
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 -1.2331
2 M A -0.4142
3 K A -1.5185
4 A A -0.9725
5 V A -0.3966
6 A A -0.6493
7 G A -0.9551
8 L A 0.0000
9 N A -2.2863
10 E A -3.0122
11 R A -2.7145
12 E A 0.0000
13 L A -1.6406
14 E A -2.3545
15 F A 0.0000
16 L A 0.0000
17 K A -1.4182
18 L A -1.0138
19 A A 0.0000
20 A A -0.1328
21 T A -0.8828
22 E A -1.7063
23 L A -1.1354
24 T A -1.2564
25 Y A -1.7163
26 K A -2.9069
27 E A -2.9039
28 I A 0.0000
29 A A 0.0000
30 E A -3.4683
31 Q A -2.7295
32 M A 0.0000
33 H A -1.9998
34 L A -1.5165
35 S A -1.4968
36 P A -2.0755
37 R A -2.2074
38 T A -1.2147
39 I A 0.0000
40 D A -1.7959
41 G A -1.6596
42 Y A -1.6564
43 R A -2.1845
44 D A -2.9250
45 D A -3.3471
46 L A 0.0000
47 F A -2.8785
48 E A -3.7499
49 K A -2.8731
50 L A -2.1161
51 N A -2.5915
52 I A -1.8192
53 R A -2.3050
54 S A -0.6735
55 R A 0.2306
56 V A 1.7353
57 G A 0.8260
58 L A 0.0000
59 V A 1.1918
60 L A 1.8783
61 F A 0.0000
62 A A 0.0000
63 I A -0.0250
64 K A -1.2000
65 N A -0.6975
66 G A -0.7453
67 I A -0.5915
68 V A -0.6520
69 R A -1.8572
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 -1.4997 1.7061 View CSV PDB
4.5 -1.5966 1.7077 View CSV PDB
5.0 -1.7177 1.7127 View CSV PDB
5.5 -1.8358 1.7274 View CSV PDB
6.0 -1.9235 1.7647 View CSV PDB
6.5 -1.9606 1.8385 View CSV PDB
7.0 -1.9469 1.9469 View CSV PDB
7.5 -1.9013 2.0748 View CSV PDB
8.0 -1.8412 2.2104 View CSV PDB
8.5 -1.7731 2.3486 View CSV PDB
9.0 -1.6964 2.4867 View CSV PDB