Project name: 011

Status: done

Started: 2026-10-21 11:36:04
Settings
Chain sequence(s) TLDLINLSLKELRRLVDEEETTDFPKVTLMKDQVAFLENVYNILKKLGGK input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
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                                          (00:00:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cf174d0388a7ed/tmp/folded.pdb                 (00:00:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:05)
Show buried residues
Minimal score value
-4.0039
Maximal score value
1.5219
Average score
-0.7489
Total score value
-37.4458
Download the table (csv)

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 T A 0.1883
2 L A 0.0396
3 D A -0.5261
4 L A 1.5219
5 I A 0.9450
6 N A 0.0614
7 L A 0.9182
8 S A -0.0783
9 L A 0.0000
10 K A -2.0834
11 E A -1.8980
12 L A -1.3023
13 R A -2.9020
14 R A -3.2682
15 L A -2.0352
16 V A 0.0000
17 D A -3.8617
18 E A -4.0039
19 E A -3.8201
20 E A -3.1883
21 T A -1.6987
22 T A -0.7668
23 D A -0.8893
24 F A 1.0307
25 P A 0.3107
26 K A -0.3110
27 V A -0.5760
28 T A 0.0712
29 L A 0.5532
30 M A -0.1418
31 K A -1.2629
32 D A -1.2830
33 Q A -0.7384
34 V A 0.0000
35 A A -0.2658
36 F A 0.8340
37 L A 0.5834
38 E A -0.5255
39 N A -0.3811
40 V A 0.6414
41 Y A 0.0000
42 N A -0.7025
43 I A 0.8493
44 L A 0.5475
45 K A -1.7242
46 K A -1.4957
47 L A 0.1957
48 G A -1.0076
49 G A -1.8371
50 K A -2.1624
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.

pH
Average A3D Score
Max A3D Score
4.0 0.0177 4.6454 View CSV PDB
4.5 -0.1493 4.4886 View CSV PDB
5.0 -0.3511 4.3127 View CSV PDB
5.5 -0.5553 4.1347 View CSV PDB
6.0 -0.7255 3.9735 View CSV PDB
6.5 -0.8298 3.847 View CSV PDB
7.0 -0.8637 3.76 View CSV PDB
7.5 -0.85 3.7032 View CSV PDB
8.0 -0.8096 3.6706 View CSV PDB
8.5 -0.7472 3.6692 View CSV PDB
9.0 -0.6593 3.7075 View CSV PDB