Project name: faba0ef03f89858

Status: done

Started: 2026-06-07 11:18:51
Chain sequence(s) A: MVQIVYKGPGVQIVYKGGHHHHHHENLYFQHAEGTFTSDVSSYLEGQAAKEFIAWLVRGRG
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]                                                (00:00:00)
[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                                          (00:00:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/faba0ef03f89858/tmp/folded.pdb                (00:00:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:53)
Show buried residues
Minimal score value
-2.8267
Maximal score value
2.8699
Average score
-0.1545
Total score value
-9.4261
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 M A 1.4356
2 V A 2.0840
3 Q A 1.4007
4 I A 2.7179
5 V A 2.8699
6 Y A 1.7340
7 K A -0.6462
8 G A -0.6957
9 P A -0.6472
10 G A -0.3782
11 V A 1.2563
12 Q A 0.6575
13 I A 1.9784
14 V A 2.5346
15 Y A 1.5979
16 K A -0.8149
17 G A -0.9839
18 G A -1.7999
19 H A -2.2101
20 H A -2.3479
21 H A -2.4363
22 H A -2.5852
23 H A -2.6894
24 H A -2.8267
25 E A -2.7479
26 N A -1.3310
27 L A 1.1352
28 Y A 1.9476
29 F A 1.4393
30 Q A -0.7541
31 H A -1.2053
32 A A -0.6909
33 E A -1.6504
34 G A -1.3216
35 T A -0.4504
36 F A 0.6931
37 T A -0.1518
38 S A -0.4734
39 D A -0.7889
40 V A 0.5824
41 S A -0.0082
42 S A -0.2726
43 Y A 0.7249
44 L A 0.4387
45 E A -1.6487
46 G A -0.9296
47 Q A -1.1488
48 A A -0.7958
49 A A -0.4492
50 K A -1.4699
51 E A -0.9104
52 F A 1.9159
53 I A 2.2822
54 A A 1.1979
55 W A 1.4869
56 L A 1.2941
57 V A 1.1999
58 R A -0.9278
59 G A -1.1618
60 R A -2.0509
61 G A -1.6300
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 0.2395 5.4457 View CSV PDB
4.5 0.1672 5.3281 View CSV PDB
5.0 0.0703 5.1536 View CSV PDB
5.5 -0.0206 4.9597 View CSV PDB
6.0 -0.0699 4.7962 View CSV PDB
6.5 -0.0637 4.7115 View CSV PDB
7.0 -0.0211 4.7281 View CSV PDB
7.5 0.0308 4.8243 View CSV PDB
8.0 0.0809 4.9617 View CSV PDB
8.5 0.13 5.1148 View CSV PDB
9.0 0.1811 5.2721 View CSV PDB