Project name: 199d9ac9376e1b8

Status: done

Started: 2026-05-17 20:00:52
Chain sequence(s) A: MKKKIISAILMSTVILSAAAPLSGASADYKDDDDKACTGSTQHQCEAAAKPQGIWGECGEAAAKGPQGGHK
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]                                                (00:00:05)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:05)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:05)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:05)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:06)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:06)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:06)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/199d9ac9376e1b8/tmp/folded.pdb                (00:01:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:56)
Show buried residues
Minimal score value
-5.2284
Maximal score value
4.0371
Average score
-0.8763
Total score value
-62.2195
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 M A -0.4582
2 K A -2.0526
3 K A -2.4976
4 K A -1.8398
5 I A 0.2853
6 I A 0.9710
7 S A 0.6326
8 A A 1.5181
9 I A 3.2664
10 L A 3.8177
11 M A 3.6063
12 S A 3.0084
13 T A 3.1400
14 V A 4.0371
15 I A 3.9409
16 L A 3.0604
17 S A 1.7469
18 A A 1.7176
19 A A 1.4599
20 A A 0.8640
21 P A 0.4847
22 L A 1.1888
23 S A -0.0140
24 G A -0.3638
25 A A -0.3105
26 S A -0.7207
27 A A -1.6610
28 D A -3.1143
29 Y A -2.3141
30 K A -4.3918
31 D A -5.2284
32 D A -5.0788
33 D A -4.8908
34 D A -4.7509
35 K A -4.4080
36 A A -2.9374
37 C A -2.0251
38 T A -1.7755
39 G A -1.5808
40 S A -1.3633
41 T A -1.6098
42 Q A -2.1745
43 H A -2.6245
44 Q A -2.4327
45 C A -2.0739
46 E A -2.8808
47 A A -1.8420
48 A A -1.8018
49 A A -2.1003
50 K A -2.4966
51 P A -1.3528
52 Q A -1.5229
53 G A -0.3239
54 I A 1.6981
55 W A 0.9253
56 G A -0.8111
57 E A -1.5190
58 C A -0.3618
59 G A -0.6306
60 E A -1.6625
61 A A -1.2568
62 A A -0.9130
63 A A -1.0846
64 K A -2.3195
65 G A -1.6139
66 P A -1.5803
67 Q A -2.2509
68 G A -1.8145
69 G A -2.0022
70 H A -2.3765
71 K A -2.3779
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 0.0546 5.0572 View CSV PDB
4.5 -0.0563 5.0572 View CSV PDB
5.0 -0.1844 5.0572 View CSV PDB
5.5 -0.2923 5.0572 View CSV PDB
6.0 -0.351 5.0572 View CSV PDB
6.5 -0.3583 5.0572 View CSV PDB
7.0 -0.3305 5.0572 View CSV PDB
7.5 -0.2832 5.0572 View CSV PDB
8.0 -0.2246 5.0572 View CSV PDB
8.5 -0.1546 5.0572 View CSV PDB
9.0 -0.0662 5.0572 View CSV PDB