Project name: 024

Status: done

Started: 2026-10-21 11:44:28
Settings
Chain sequence(s) MLDFINLSLKEIRRLLHELSAAEEKKRKWNQDHARRLQDVQTFLKRLHGR 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]                                                (00:00:01)
[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                                          (00:01:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/94bb28bb19e8c2/tmp/folded.pdb                 (00:01:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:17)
Show buried residues
Minimal score value
-5.1843
Maximal score value
2.4423
Average score
-1.668
Total score value
-83.3982
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 M A 1.9379
2 L A 2.0348
3 D A 0.6275
4 F A 2.4423
5 I A 1.8313
6 N A 0.5401
7 L A 1.1614
8 S A 0.5989
9 L A 0.0078
10 K A -1.4463
11 E A -1.1964
12 I A -0.1162
13 R A -1.8955
14 R A -2.1793
15 L A -0.2430
16 L A 0.3885
17 H A -1.3341
18 E A -1.4506
19 L A 0.0953
20 S A -0.9664
21 A A -1.6234
22 A A -2.0400
23 E A -3.1902
24 E A -4.0061
25 K A -3.8438
26 K A -4.4007
27 R A -5.1843
28 K A -4.8048
29 W A -3.3817
30 N A -4.4547
31 Q A -4.5900
32 D A -4.7368
33 H A -4.0380
34 A A -3.3467
35 R A -4.4553
36 R A -4.0787
37 L A -1.6133
38 Q A -2.6172
39 D A -2.5217
40 V A -0.4539
41 Q A -1.1943
42 T A -0.8635
43 F A 0.6559
44 L A -0.3175
45 K A -2.3564
46 R A -2.2771
47 L A -1.1189
48 H A -2.1291
49 G A -2.4590
50 R A -2.7950
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 -2.3377 5.7278 View CSV PDB
4.5 -2.4848 5.5331 View CSV PDB
5.0 -2.6423 5.3306 View CSV PDB
5.5 -2.7682 5.1309 View CSV PDB
6.0 -2.8363 4.9421 View CSV PDB
6.5 -2.8438 4.768 View CSV PDB
7.0 -2.8044 4.6062 View CSV PDB
7.5 -2.7365 4.4571 View CSV PDB
8.0 -2.6516 4.3313 View CSV PDB
8.5 -2.5499 4.2507 View CSV PDB
9.0 -2.4258 4.2273 View CSV PDB