Project name: 005

Status: done

Started: 2026-10-21 11:36:00
Settings
Chain sequence(s) FLDDINAALKEIRRLDDEEELRRENKKRNVQEEDEKKRNVARQLKKLFGN 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                                          (00:01:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/38613b8287d6ef/tmp/folded.pdb                 (00:01:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:53)
Show buried residues
Minimal score value
-5.7013
Maximal score value
1.6067
Average score
-2.9597
Total score value
-147.9837
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 F A 1.6067
2 L A 1.1423
3 D A -1.1926
4 D A -1.2983
5 I A -0.0604
6 N A -0.8432
7 A A -1.0125
8 A A -1.0125
9 L A -0.6806
10 K A -2.1781
11 E A -2.4905
12 I A -1.0697
13 R A -3.5389
14 R A -4.0750
15 L A -2.1377
16 D A -4.2774
17 D A -4.7797
18 E A -4.0206
19 E A -4.6655
20 E A -4.9238
21 L A -3.2246
22 R A -5.2167
23 R A -5.7013
24 E A -5.2159
25 N A -4.5955
26 K A -5.0367
27 K A -5.0372
28 R A -5.2817
29 N A -4.3903
30 V A -3.3228
31 Q A -4.7578
32 E A -5.4938
33 E A -5.1948
34 D A -5.0960
35 E A -5.5934
36 K A -5.3866
37 K A -5.1889
38 R A -4.8445
39 N A -3.5775
40 V A -2.0324
41 A A -2.4460
42 R A -3.4633
43 Q A -1.8021
44 L A -0.2640
45 K A -2.0894
46 K A -1.8398
47 L A 0.7337
48 F A 1.2604
49 G A -1.0694
50 N A -1.3074
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 -3.3202 5.3436 View CSV PDB
4.5 -3.601 5.1017 View CSV PDB
5.0 -3.9602 4.8305 View CSV PDB
5.5 -4.3268 4.5483 View CSV PDB
6.0 -4.6271 4.2625 View CSV PDB
6.5 -4.8061 3.976 View CSV PDB
7.0 -4.8536 3.6908 View CSV PDB
7.5 -4.8078 3.7054 View CSV PDB
8.0 -4.7126 4.0079 View CSV PDB
8.5 -4.5871 4.3164 View CSV PDB
9.0 -4.4303 4.6252 View CSV PDB