Project name: 158f93699e6d780

Status: done

Started: 2025-12-26 11:55:31
Chain sequence(s) A: HMAHLGPALRNLRHQHGWTLAEVSEKTGLSISTLSKTERNQLSLTYDKLVQLSQGLNVDITTFFE
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 globular. Max 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                                          (00:02:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/158f93699e6d780/tmp/folded.pdb                (00:02:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:31)
Show buried residues
Minimal score value
-3.1989
Maximal score value
0.7234
Average score
-0.9659
Total score value
-62.7866
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 -0.7539
2 M A -0.2877
3 A A -0.6026
4 H A -1.1250
5 L A 0.0000
6 G A 0.0000
7 P A -1.3801
8 A A -1.1280
9 L A 0.0000
10 R A -2.0945
11 N A -2.4815
12 L A -1.7028
13 R A -2.0130
14 H A -2.5937
15 Q A -2.6077
16 H A -2.0306
17 G A -1.7307
18 W A -1.0964
19 T A -0.6333
20 L A -0.2381
21 A A -0.6244
22 E A -1.7073
23 V A 0.0000
24 S A -1.2602
25 E A -2.6416
26 K A -2.6910
27 T A 0.0000
28 G A -1.5096
29 L A 0.0000
30 S A 0.0705
31 I A 0.7234
32 S A 0.2479
33 T A -0.1331
34 L A 0.0000
35 S A -0.9236
36 K A -1.9849
37 T A 0.0000
38 E A 0.0000
39 R A -3.1989
40 N A -2.9633
41 Q A -2.5440
42 L A -1.2689
43 S A -0.7240
44 L A 0.0000
45 T A -0.1917
46 Y A 0.3408
47 D A -1.4099
48 K A -1.3418
49 L A 0.0000
50 V A -0.4989
51 Q A -1.5023
52 L A 0.0000
53 S A 0.0000
54 Q A -2.0587
55 G A -1.7792
56 L A 0.0000
57 N A -2.0730
58 V A -1.2182
59 D A -1.6156
60 I A -0.3140
61 T A -0.2444
62 T A -0.4609
63 F A 0.0000
64 F A 0.3723
65 E A -1.1585
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.9598 2.5497 View CSV PDB
4.5 -1.0148 2.4147 View CSV PDB
5.0 -1.0762 2.2306 View CSV PDB
5.5 -1.1293 2.0409 View CSV PDB
6.0 -1.1674 1.8813 View CSV PDB
6.5 -1.1953 1.7516 View CSV PDB
7.0 -1.2165 1.6468 View CSV PDB
7.5 -1.2294 1.571 View CSV PDB
8.0 -1.2336 1.5192 View CSV PDB
8.5 -1.2277 1.4855 View CSV PDB
9.0 -1.2103 1.467 View CSV PDB