Project name: 93602d425fa02f3

Status: done

Started: 2025-12-26 07:24:17
Chain sequence(s) A: HMGLAAKIAPQTLLRAGSPEVLRLLQSDPQTAKVIVEQLTPTVAIINPGGIKLIQKVLVEHGLLAGVNLE
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.         (00:00:02)
[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                                          (00:01:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/93602d425fa02f3/tmp/folded.pdb                (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:08)
Show buried residues
Minimal score value
-2.417
Maximal score value
1.5017
Average score
-0.5378
Total score value
-37.6476
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 -0.4370
2 M A 0.7154
3 G A 0.5452
4 L A 1.1618
5 A A 0.5489
6 A A 0.1324
7 K A -0.3647
8 I A 1.0285
9 A A 0.1852
10 P A -0.3144
11 Q A -1.0354
12 T A -0.4337
13 L A 0.0919
14 L A -0.3897
15 R A -1.6739
16 A A -1.4356
17 G A -0.9226
18 S A -1.3631
19 P A -1.7040
20 E A -2.4170
21 V A -1.5368
22 L A 0.0000
23 R A -2.3828
24 L A -1.2632
25 L A 0.0000
26 Q A -1.5915
27 S A -1.0252
28 D A -1.2787
29 P A -1.3480
30 Q A -1.6469
31 T A 0.0000
32 A A -1.3615
33 K A -1.7774
34 V A -0.8977
35 I A -0.2079
36 V A 0.6807
37 E A -0.6363
38 Q A -0.0783
39 L A 0.9432
40 T A -0.0138
41 P A -0.7766
42 T A -1.0392
43 V A -0.3866
44 A A 0.0000
45 I A -0.0038
46 I A 0.0000
47 N A -1.3028
48 P A -0.9731
49 G A -1.1477
50 G A 0.0000
51 I A -0.9476
52 K A -2.0159
53 L A -1.2132
54 I A 0.0000
55 Q A -0.8819
56 K A -1.7192
57 V A 0.0000
58 L A 0.0000
59 V A 0.4413
60 E A -1.7134
61 H A -1.1877
62 G A -0.2482
63 L A 0.7337
64 L A 1.5017
65 A A 0.2781
66 G A -0.0509
67 V A 0.2153
68 N A -0.6617
69 L A 0.2935
70 E A -1.3378
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 -0.3196 2.3088 View CSV PDB
4.5 -0.3626 2.3088 View CSV PDB
5.0 -0.4146 2.3088 View CSV PDB
5.5 -0.4623 2.3088 View CSV PDB
6.0 -0.4899 2.3088 View CSV PDB
6.5 -0.4856 2.3088 View CSV PDB
7.0 -0.449 2.3088 View CSV PDB
7.5 -0.3889 2.4305 View CSV PDB
8.0 -0.315 2.6671 View CSV PDB
8.5 -0.2345 2.9094 View CSV PDB
9.0 -0.1517 3.1526 View CSV PDB