Project name: 1786

Status: done

Started: 2026-05-07 15:05:35
Chain sequence(s) A: GAATAVLQAKILALLEIHGPQTPLQLSQLLLQEHGVSIDANGVATLLLKLEAEGKVVGEVQGQSVLWSLA
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.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a7462b85dc72581/tmp/folded.pdb                (00:01:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:57)
Show buried residues
Minimal score value
-2.9345
Maximal score value
1.3805
Average score
-0.4134
Total score value
-28.9347
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 G A -0.2252
2 A A 0.2542
3 A A 0.4745
4 T A 0.2297
5 A A 0.6213
6 V A 1.3805
7 L A 0.8712
8 Q A 0.2703
9 A A 0.4857
10 K A -0.2199
11 I A 0.0000
12 L A -0.0116
13 A A -0.0497
14 L A 0.0000
15 L A 0.0000
16 E A -0.8537
17 I A 0.8997
18 H A -0.1564
19 G A -0.3183
20 P A -0.4183
21 Q A -0.1377
22 T A 0.0933
23 P A 0.0000
24 L A 0.4148
25 Q A -0.5868
26 L A 0.0000
27 S A -0.7757
28 Q A -1.4409
29 L A -1.0439
30 L A 0.0000
31 L A -0.6186
32 Q A -1.7460
33 E A -1.9232
34 H A -1.3163
35 G A -0.8472
36 V A -0.3315
37 S A -0.4325
38 I A -0.6161
39 D A -1.9149
40 A A -1.1271
41 N A -1.5998
42 G A -0.8734
43 V A 0.0000
44 A A -0.2583
45 T A -0.2677
46 L A 0.0000
47 L A 0.0000
48 L A 0.1932
49 K A -1.6101
50 L A 0.0000
51 E A -1.7665
52 A A -1.6499
53 E A -2.9345
54 G A -2.0537
55 K A -1.9598
56 V A 0.0000
57 V A 0.6475
58 G A 0.0729
59 E A -0.8347
60 V A 0.3306
61 Q A -0.7938
62 G A -1.0885
63 Q A -1.2439
64 S A -0.3657
65 V A 0.3190
66 L A 0.2144
67 W A 0.0000
68 S A -0.2005
69 L A 0.0550
70 A A -0.1502
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 0.1516 2.2188 View CSV PDB
4.5 0.0927 2.1513 View CSV PDB
5.0 0.0119 2.0289 View CSV PDB
5.5 -0.0785 2.0285 View CSV PDB
6.0 -0.1617 2.0386 View CSV PDB
6.5 -0.2242 2.0579 View CSV PDB
7.0 -0.2581 2.0854 View CSV PDB
7.5 -0.265 2.1172 View CSV PDB
8.0 -0.2534 2.1507 View CSV PDB
8.5 -0.2303 2.1847 View CSV PDB
9.0 -0.1987 2.2186 View CSV PDB