Project name: 491_3_0

Status: done

Started: 2026-05-13 09:23:44
Chain sequence(s) D: YTLEELQALVEAYNDPDAPEAAKDELKAFQRANGLTVDGIFGVATREALEKLS
input PDB
Selected Chain(s) D
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 D 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                                          (00:00:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/51b4231df9f4539/tmp/folded.pdb                (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:00)
Show buried residues
Minimal score value
-3.2201
Maximal score value
1.5787
Average score
-1.2404
Total score value
-65.7405
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 Y D 0.1971
2 T D -0.3230
3 L D -0.4221
4 E D -1.9194
5 E D -2.0099
6 L D 0.0000
7 Q D -1.3427
8 A D -1.5692
9 L D 0.0000
10 V D 0.0000
11 E D -2.4778
12 A D -2.6585
13 Y D -2.4098
14 N D -2.4395
15 D D -2.8760
16 P D -2.3406
17 D D -2.6930
18 A D -2.3338
19 P D -1.9664
20 E D -2.9039
21 A D -2.0160
22 A D -2.0665
23 K D -2.8931
24 D D -3.2201
25 E D -2.9257
26 L D 0.0000
27 K D -2.2630
28 A D -1.8977
29 F D 0.0000
30 Q D 0.0000
31 R D -2.2619
32 A D -1.2492
33 N D -1.3081
34 G D -1.1659
35 L D -0.8283
36 T D -0.4136
37 V D -0.6287
38 D D -0.4560
39 G D 0.0000
40 I D 1.5787
41 F D 0.7521
42 G D 0.8825
43 V D 1.1095
44 A D -0.1272
45 T D 0.0000
46 R D -1.8503
47 E D -2.8648
48 A D 0.0000
49 L D 0.0000
50 E D -3.0592
51 K D -2.7760
52 L D -0.6585
53 S D -0.6450
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 -0.2447 3.1784 View CSV PDB
4.5 -0.4295 3.0764 View CSV PDB
5.0 -0.6713 2.9525 View CSV PDB
5.5 -0.9365 2.8165 View CSV PDB
6.0 -1.1882 2.6786 View CSV PDB
6.5 -1.3932 2.5479 View CSV PDB
7.0 -1.5345 2.4332 View CSV PDB
7.5 -1.6223 2.3371 View CSV PDB
8.0 -1.6772 2.2577 View CSV PDB
8.5 -1.7097 2.1976 View CSV PDB
9.0 -1.7186 2.1612 View CSV PDB