Project name: d150a9edcf8f225

Status: done

Started: 2025-12-26 13:59:56
Chain sequence(s) A: HMGVAQVRSYASPNADIRATLENGTKVAIIKEKTGDDGQKWTKISFTQNGEKIEGYVPSSLL
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d150a9edcf8f225/tmp/folded.pdb                (00:02:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:03)
Show buried residues
Minimal score value
-3.4235
Maximal score value
2.272
Average score
-0.9578
Total score value
-59.3855
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 H A -0.4882
2 M A 0.0709
3 G A -0.3786
4 V A -0.0153
5 A A 0.0913
6 Q A -0.7490
7 V A 0.0000
8 R A -1.1195
9 S A -0.8314
10 Y A 0.1520
11 A A 0.0000
12 S A 0.0000
13 P A -1.4145
14 N A -1.8293
15 A A 0.0000
16 D A -2.0577
17 I A -1.0090
18 R A -1.9533
19 A A -1.0104
20 T A -0.7420
21 L A 0.0000
22 E A -2.1341
23 N A -1.7824
24 G A -1.6721
25 T A -1.7651
26 K A -1.7634
27 V A 0.3018
28 A A 0.9654
29 I A 2.0434
30 I A 1.3280
31 K A -1.0314
32 E A -2.6164
33 K A -2.9680
34 T A -2.5897
35 G A -2.4515
36 D A -2.8669
37 D A -2.6465
38 G A -2.4635
39 Q A -3.0266
40 K A -3.4235
41 W A 0.0000
42 T A 0.0000
43 K A -0.4273
44 I A 0.0000
45 S A 0.0000
46 F A 0.0000
47 T A -2.1484
48 Q A -2.0974
49 N A -2.4739
50 G A -2.4453
51 E A -3.4182
52 K A -3.0471
53 I A -1.9710
54 E A -0.9971
55 G A 0.0000
56 Y A -0.4302
57 V A 0.0000
58 P A -0.5187
59 S A -0.3508
60 S A 0.5010
61 L A 2.0134
62 L A 2.2720
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 -0.7364 3.11 View CSV PDB
4.5 -0.8214 3.0582 View CSV PDB
5.0 -0.9249 2.9844 View CSV PDB
5.5 -1.0261 2.9082 View CSV PDB
6.0 -1.1012 2.8581 View CSV PDB
6.5 -1.1324 2.8658 View CSV PDB
7.0 -1.1184 2.9435 View CSV PDB
7.5 -1.0731 3.0719 View CSV PDB
8.0 -1.0105 3.2246 View CSV PDB
8.5 -0.9364 3.3861 View CSV PDB
9.0 -0.8514 3.5498 View CSV PDB