Project name: d936fc12d56be49

Status: done

Started: 2026-08-21 10:28:09
Chain sequence(s) A: MSSKIPRK
B: RVDPIVKLSKIVAINAIKTRKFSRK
input PDB
Selected Chain(s) A,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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[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                                          (00:02:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d936fc12d56be49/tmp/folded.pdb                (00:02:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:17)
Show buried residues
Minimal score value
-2.7827
Maximal score value
1.4059
Average score
-0.4783
Total score value
-15.7829
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 0.9509
2 S A 0.2643
3 S A -0.2780
4 K A -1.0626
5 I A 0.3488
6 P A -0.9061
7 R A -1.8995
8 K A -1.8449
1 R B -1.1464
2 V B 0.4632
3 D B -0.2741
4 P B 0.0146
5 I B 0.2197
6 V B 0.3282
7 K B -0.8509
8 L B -0.0494
9 S B -0.3291
10 K B -0.5435
11 I B 0.9150
12 V B 0.6718
13 A B 0.7800
14 I B 1.4059
15 N B 0.1095
16 A B 0.2607
17 I B 0.5036
18 K B -1.0614
19 T B -0.9529
20 R B -2.2414
21 K B -2.1851
22 F B -0.3837
23 S B -1.6999
24 R B -2.7827
25 K B -2.5275
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 -1.642 1.8713 View CSV PDB
4.5 -1.657 1.875 View CSV PDB
5.0 -1.6563 1.8864 View CSV PDB
5.5 -1.6143 1.9185 View CSV PDB
6.0 -1.4963 1.995 View CSV PDB
6.5 -1.2906 2.1326 View CSV PDB
7.0 -1.0241 2.319 View CSV PDB
7.5 -0.7287 2.5297 View CSV PDB
8.0 -0.4205 2.7495 View CSV PDB
8.5 -0.1045 2.9718 View CSV PDB
9.0 0.2148 3.1932 View CSV PDB