Project name: 77166730437c07d

Status: done

Started: 2026-05-09 09:16:06
Chain sequence(s) A: AVAAAIKAYLAEHGPATVTAIMDALVAAGHDPLAIGATLTAMLNSGELLRDGAPYDPAAPVNLAALYSLA
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.         (00:00:01)
[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                                          (00:00:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/77166730437c07d/tmp/folded.pdb                (00:00:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:44)
Show buried residues
Minimal score value
-2.3432
Maximal score value
1.7133
Average score
-0.4212
Total score value
-29.4863
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 A A 0.1032
2 V A -0.0848
3 A A 0.0189
4 A A -0.0775
5 A A -0.0730
6 I A 0.0000
7 K A -1.0003
8 A A -0.8259
9 Y A -0.9636
10 L A 0.0000
11 A A -1.2669
12 E A -2.3432
13 H A -1.8341
14 G A -1.0951
15 P A -0.6544
16 A A 0.0000
17 T A 0.5348
18 V A 0.8473
19 T A 0.0716
20 A A -0.3413
21 I A 0.0000
22 M A -0.4079
23 D A -1.3753
24 A A -0.5302
25 L A 0.0000
26 V A -0.3579
27 A A -0.4305
28 A A -0.4002
29 G A -0.7206
30 H A -0.9922
31 D A -1.3903
32 P A -0.4415
33 L A 0.9364
34 A A 0.0988
35 I A 0.0000
36 G A 0.2637
37 A A 0.3872
38 T A 0.1131
39 L A 0.0000
40 T A -0.4065
41 A A -0.6784
42 M A 0.0000
43 L A 0.0000
44 N A -1.8935
45 S A -1.2235
46 G A -1.2963
47 E A -1.4225
48 L A 0.0000
49 L A -0.9314
50 R A -1.0257
51 D A -1.9749
52 G A -1.1829
53 A A -1.0106
54 P A -1.3048
55 Y A -1.2500
56 D A -1.7099
57 P A -0.9562
58 A A -0.3674
59 A A -0.3000
60 P A 0.2701
61 V A 1.3057
62 N A 0.3799
63 L A 1.7133
64 A A 0.7662
65 A A 0.0000
66 L A 0.1297
67 Y A 0.0000
68 S A -0.5372
69 L A -0.1451
70 A A -0.2027
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 0.7811 3.1626 View CSV PDB
4.5 0.6957 3.1049 View CSV PDB
5.0 0.5958 3.0437 View CSV PDB
5.5 0.4888 2.9812 View CSV PDB
6.0 0.3832 2.9185 View CSV PDB
6.5 0.2869 2.8558 View CSV PDB
7.0 0.2028 2.7938 View CSV PDB
7.5 0.1292 2.7338 View CSV PDB
8.0 0.0661 2.6836 View CSV PDB
8.5 0.0185 2.6836 View CSV PDB
9.0 -0.0083 2.6836 View CSV PDB