Project name: f2892909f503c5c

Status: done

Started: 2026-02-10 06:27:20
Chain sequence(s) A: LRAKIKVRLRGGFLQHIIGAL
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                                          (00:00:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f2892909f503c5c/tmp/folded.pdb                (00:00:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:30)
Show buried residues
Minimal score value
-2.4339
Maximal score value
2.2355
Average score
-0.5379
Total score value
-11.2959
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 L A 0.4040
2 R A -1.4645
3 A A -1.3048
4 K A -2.1528
5 I A -1.3415
6 K A -2.1382
7 V A -1.2622
8 R A -2.1156
9 L A -1.5352
10 R A -2.4339
11 G A -1.7586
12 G A -0.9104
13 F A -0.0427
14 L A -0.1588
15 Q A -0.5812
16 H A -0.0935
17 I A 1.4787
18 I A 2.2355
19 G A 0.7437
20 A A 1.0893
21 L A 2.0468
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 -1.6479 3.5573 View CSV PDB
4.5 -1.6361 3.5652 View CSV PDB
5.0 -1.6028 3.5869 View CSV PDB
5.5 -1.5229 3.6355 View CSV PDB
6.0 -1.3798 3.7113 View CSV PDB
6.5 -1.194 3.7868 View CSV PDB
7.0 -0.9998 3.8348 View CSV PDB
7.5 -0.811 3.8561 View CSV PDB
8.0 -0.6269 3.8638 View CSV PDB
8.5 -0.4458 3.8664 View CSV PDB
9.0 -0.2692 3.8672 View CSV PDB