Project name: hsCT

Status: done

Started: 2026-07-18 00:32:43
Chain sequence(s) A: CGNLSTCVLGKLSQELHKLQTYPRQTAIGVGAP
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.         (00:00:01)
[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                                          (00:00:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/81febfd0dcdaba3/tmp/folded.pdb                (00:00:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:47)
Show buried residues
Minimal score value
-1.9022
Maximal score value
1.667
Average score
0.0121
Total score value
0.3994
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 C A 0.6837
2 G A -0.1153
3 N A -0.3721
4 L A 1.3281
5 S A 0.9862
6 T A 0.9012
7 C A 0.9257
8 V A 1.1986
9 L A 1.4561
10 G A 0.0774
11 K A -1.2808
12 L A -0.0001
13 S A -0.4584
14 Q A -1.9022
15 E A -1.3876
16 L A 0.1078
17 H A -1.3039
18 K A -0.9665
19 L A 0.4665
20 Q A -1.2472
21 T A -1.0440
22 Y A 0.1285
23 P A -0.7320
24 R A -1.8810
25 Q A -1.4439
26 T A -0.2451
27 A A 0.3403
28 I A 1.6670
29 G A 1.2374
30 V A 1.6311
31 G A 0.6192
32 A A 0.8412
33 P A 0.1835
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 -0.0022 3.4635 View CSV PDB
4.5 -0.0085 3.4635 View CSV PDB
5.0 -0.0106 3.4635 View CSV PDB
5.5 0.0004 3.4635 View CSV PDB
6.0 0.0264 3.4635 View CSV PDB
6.5 0.0687 3.4635 View CSV PDB
7.0 0.1302 3.4635 View CSV PDB
7.5 0.2075 3.4635 View CSV PDB
8.0 0.2931 3.4635 View CSV PDB
8.5 0.3817 3.4635 View CSV PDB
9.0 0.4699 3.4635 View CSV PDB