Project name: e5b01e2c0641788

Status: done

Started: 2025-12-26 11:58:20
Chain sequence(s) A: HMKDVDTNYIISYLKENGYQINMSDARMILNKVGNNLFSINNELDKLMLFKLEDKVIDKNSIDLLINENI
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                                          (00:02:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e5b01e2c0641788/tmp/folded.pdb                (00:02:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:30)
Show buried residues
Minimal score value
-3.2296
Maximal score value
1.7295
Average score
-1.053
Total score value
-73.7087
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 -1.4139
2 M A -1.1638
3 K A -2.3912
4 D A -3.0355
5 V A 0.0000
6 D A -2.7735
7 T A -1.5988
8 N A -1.4637
9 Y A -0.9679
10 I A 0.0000
11 I A -1.2294
12 S A -1.4851
13 Y A -1.3039
14 L A 0.0000
15 K A -3.2243
16 E A -3.2296
17 N A -2.8685
18 G A -2.0982
19 Y A 0.0000
20 Q A -2.2882
21 I A -1.1306
22 N A -1.2356
23 M A -0.0837
24 S A -0.7618
25 D A 0.0000
26 A A 0.0000
27 R A -1.8752
28 M A -1.3222
29 I A 0.0000
30 L A 0.0000
31 N A -2.4366
32 K A -2.3264
33 V A 0.0000
34 G A -2.1086
35 N A -2.4639
36 N A -1.3697
37 L A -0.5649
38 F A 0.9524
39 S A -0.0135
40 I A 0.0000
41 N A -0.7636
42 N A -1.6348
43 E A -1.2779
44 L A 0.0000
45 D A -1.6227
46 K A -0.9789
47 L A 0.0000
48 M A 0.0000
49 L A 1.7097
50 F A 1.7295
51 K A 0.0000
52 L A 0.9080
53 E A -1.6326
54 D A -2.3264
55 K A -1.6256
56 V A -0.8069
57 I A 0.0000
58 D A -2.2467
59 K A -2.8724
60 N A -2.4000
61 S A 0.0000
62 I A 0.0000
63 D A -2.3733
64 L A 0.0876
65 L A -0.0455
66 I A 0.0000
67 N A -2.2482
68 E A -2.9302
69 N A -1.7501
70 I A 0.6681
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 -0.6287 3.6027 View CSV PDB
4.5 -0.7344 3.483 View CSV PDB
5.0 -0.8577 3.3435 View CSV PDB
5.5 -0.9835 3.2421 View CSV PDB
6.0 -1.0918 3.2074 View CSV PDB
6.5 -1.1668 3.1879 View CSV PDB
7.0 -1.2073 3.1814 View CSV PDB
7.5 -1.2206 3.1831 View CSV PDB
8.0 -1.2119 3.191 View CSV PDB
8.5 -1.1806 3.2067 View CSV PDB
9.0 -1.1255 3.2338 View CSV PDB