Project name: 1bbeb09e316e1f0

Status: done

Started: 2026-07-06 12:26:14
Chain sequence(s) B: KRKLSKDEQENYKKVLESKKDVEKALEEAGGKDVSKLTPYWQIVKEEVEMALKYFEEKLK
input PDB
Selected Chain(s) B
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with B chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1bbeb09e316e1f0/tmp/folded.pdb                (00:01:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:20)
Show buried residues
Minimal score value
-4.5546
Maximal score value
1.6483
Average score
-2.3857
Total score value
-143.1398
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 K B -3.9502
2 R B -4.3029
3 K B -3.4696
4 L B 0.0000
5 S B -2.8363
6 K B -3.6922
7 D B -4.0385
8 E B -3.6978
9 Q B -4.0827
10 E B -4.2148
11 N B -3.6214
12 Y B -2.7404
13 K B -3.8323
14 K B -3.8591
15 V B 0.0000
16 L B -2.5926
17 E B -3.9377
18 S B -3.5867
19 K B -3.9757
20 K B -4.2692
21 D B -4.1101
22 V B 0.0000
23 E B -4.2166
24 K B -4.5546
25 A B 0.0000
26 L B 0.0000
27 E B -4.5167
28 E B -3.8586
29 A B -3.1433
30 G B -2.6687
31 G B -3.2486
32 K B -3.8069
33 D B -3.2701
34 V B -1.7018
35 S B -1.6911
36 K B -2.8151
37 L B 0.0000
38 T B 0.1335
39 P B 0.5861
40 Y B 1.6483
41 W B 0.4143
42 Q B 0.0373
43 I B 1.0816
44 V B -0.5492
45 K B -1.9309
46 E B -2.6629
47 E B -2.8834
48 V B 0.0000
49 E B -2.9267
50 M B -1.7215
51 A B -1.3332
52 L B -1.7049
53 K B -1.8211
54 Y B -0.3474
55 F B -1.5536
56 E B -3.1633
57 E B -3.5564
58 K B -3.1302
59 L B -3.6398
60 K B -3.8141
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 -2.5111 3.4263 View CSV PDB
4.5 -2.6976 3.3978 View CSV PDB
5.0 -2.9504 3.3585 View CSV PDB
5.5 -3.2154 3.3159 View CSV PDB
6.0 -3.417 3.2785 View CSV PDB
6.5 -3.4956 3.254 View CSV PDB
7.0 -3.436 3.2458 View CSV PDB
7.5 -3.267 3.2496 View CSV PDB
8.0 -3.0331 3.2591 View CSV PDB
8.5 -2.7633 3.2699 View CSV PDB
9.0 -2.4706 3.2785 View CSV PDB