Project name: e36c2890c05ac49

Status: done

Started: 2026-04-12 13:14:53
Chain sequence(s) A: TFFLIACMLRSPFCPWITTTTASTASNND
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]                                                (00:00:01)
[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 A 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                                          (00:00:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e36c2890c05ac49/tmp/folded.pdb                (00:00:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:48)
Show buried residues
Minimal score value
-2.717
Maximal score value
4.3941
Average score
1.1085
Total score value
32.1461
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
27 T A 2.2190
28 F A 3.7376
29 F A 4.3941
30 L A 3.8744
31 I A 3.4985
32 A A 2.9671
33 C A 2.7509
34 M A 2.4607
35 L A 1.8158
36 R A -0.3810
37 S A 0.0065
38 P A 1.7762
39 F A 2.4003
40 C A 2.3781
41 P A 1.8250
42 W A 2.3680
43 I A 2.8429
44 T A 1.4768
45 T A 0.5614
46 T A 0.0652
47 T A -0.1624
48 A A -0.1120
49 S A -0.4113
50 T A -0.5368
51 A A -1.0263
52 S A -1.0360
53 N A -2.3778
54 N A -2.5118
55 D A -2.7170
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 2.8616 8.9457 View CSV PDB
4.5 2.844 8.9457 View CSV PDB
5.0 2.8193 8.9457 View CSV PDB
5.5 2.7908 8.9457 View CSV PDB
6.0 2.7608 8.9457 View CSV PDB
6.5 2.7303 8.9457 View CSV PDB
7.0 2.6998 8.9457 View CSV PDB
7.5 2.6693 8.9457 View CSV PDB
8.0 2.6391 8.9457 View CSV PDB
8.5 2.6102 8.9457 View CSV PDB
9.0 2.5845 8.9457 View CSV PDB