Project name: bb87405c368515d

Status: done

Started: 2025-12-26 11:49:53
Chain sequence(s) A: HMKEKQVKKIIQFIRKNQSVSASDLYKTISLGESTIRKYLKELSEANQIIATGVGRATKYIIAPSFELL
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bb87405c368515d/tmp/folded.pdb                (00:01:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:10)
Show buried residues
Minimal score value
-3.9901
Maximal score value
1.862
Average score
-1.3803
Total score value
-95.24
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 -2.0792
2 M A -1.6251
3 K A -3.1329
4 E A -3.9901
5 K A -3.8814
6 Q A -2.9034
7 V A -2.6230
8 K A -3.5534
9 K A -3.1325
10 I A 0.0000
11 I A -1.8425
12 Q A -3.0739
13 F A -2.3585
14 I A 0.0000
15 R A -3.7156
16 K A -3.3709
17 N A -2.6453
18 Q A -2.6501
19 S A -1.4176
20 V A 0.0000
21 S A -0.9322
22 A A -1.6385
23 S A -1.7613
24 D A -1.6760
25 L A 0.0000
26 Y A -1.4738
27 K A -2.1185
28 T A -0.9904
29 I A 0.0000
30 S A -0.6414
31 L A -0.6776
32 G A -1.5688
33 E A -2.8579
34 S A -2.1744
35 T A -2.1940
36 I A 0.0000
37 R A -3.7159
38 K A -3.6345
39 Y A 0.0000
40 L A 0.0000
41 K A -3.6598
42 E A -3.0945
43 L A 0.0000
44 S A -2.1366
45 E A -2.8903
46 A A -1.8379
47 N A -2.0172
48 Q A -1.1285
49 I A 0.0000
50 I A 0.1352
51 A A 0.2452
52 T A 0.1097
53 G A -0.0954
54 V A 0.7500
55 G A -0.6783
56 R A -1.8141
57 A A -0.7746
58 T A -0.5671
59 K A -1.0458
60 Y A 0.0000
61 I A -0.4340
62 I A -1.0483
63 A A 0.0000
64 P A -0.2187
65 S A -0.1615
66 F A 0.1683
67 E A -0.4424
68 L A 1.5852
69 L A 1.8620
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 -1.9906 2.7943 View CSV PDB
4.5 -2.0548 2.7122 View CSV PDB
5.0 -2.1306 2.6034 View CSV PDB
5.5 -2.1907 2.4862 View CSV PDB
6.0 -2.2047 2.3785 View CSV PDB
6.5 -2.1513 2.2986 View CSV PDB
7.0 -2.0334 2.2543 View CSV PDB
7.5 -1.8745 2.2359 View CSV PDB
8.0 -1.6964 2.2294 View CSV PDB
8.5 -1.5101 2.2272 View CSV PDB
9.0 -1.3205 2.2265 View CSV PDB