Project name: 228250586cb6d29

Status: done

Started: 2025-12-26 07:12:00
Chain sequence(s) A: HMGIGIPSDRLPFIFERFWQEDSSTKRKHPGTGIGLALVKELTEAMSGHVVAESELGKGTVIMATIPMSQ
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                                          (00:01:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/228250586cb6d29/tmp/folded.pdb                (00:01:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:37)
Show buried residues
Minimal score value
-3.9853
Maximal score value
1.9896
Average score
-0.4591
Total score value
-32.1355
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 -0.3370
2 M A 0.3732
3 G A 0.4490
4 I A 1.3763
5 G A 0.0000
6 I A -0.3489
7 P A -0.6413
8 S A -1.6054
9 D A -1.9418
10 R A -1.1524
11 L A -0.6355
12 P A -0.1724
13 F A 0.2108
14 I A 0.0000
15 F A -0.0658
16 E A -1.6206
17 R A -1.3646
18 F A 0.6852
19 W A -0.3606
20 Q A -1.3299
21 E A -1.3576
22 D A -2.2859
23 S A -1.8536
24 S A -2.4765
25 T A -2.1093
26 K A -3.2676
27 R A -3.9853
28 K A -3.5919
29 H A -2.8789
30 P A -2.2281
31 G A -1.0496
32 T A -0.1798
33 G A -0.1017
34 I A 0.2817
35 G A 0.0939
36 L A 0.5278
37 A A 0.0000
38 L A 0.6024
39 V A 0.9968
40 K A -0.4887
41 E A -0.1764
42 L A 1.2244
43 T A 0.0000
44 E A -1.0924
45 A A -0.0186
46 M A 0.5143
47 S A -0.2057
48 G A 0.0000
49 H A -0.7775
50 V A 0.0000
51 V A 1.3576
52 A A 0.8488
53 E A -1.0211
54 S A -1.1836
55 E A -1.8410
56 L A 0.0563
57 G A -0.3619
58 K A -1.5166
59 G A -0.4856
60 T A 0.2596
61 V A 1.4516
62 I A 1.9896
63 M A 1.4558
64 A A 0.5784
65 T A 0.2372
66 I A 0.6653
67 P A 0.3291
68 M A 0.7327
69 S A -0.2698
70 Q A -1.0524
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 -0.1183 3.3234 View CSV PDB
4.5 -0.2087 3.1791 View CSV PDB
5.0 -0.3266 2.9867 View CSV PDB
5.5 -0.4467 2.7706 View CSV PDB
6.0 -0.5414 2.5558 View CSV PDB
6.5 -0.5933 2.3954 View CSV PDB
7.0 -0.6033 2.3779 View CSV PDB
7.5 -0.5864 2.4993 View CSV PDB
8.0 -0.556 2.6259 View CSV PDB
8.5 -0.5171 2.7536 View CSV PDB
9.0 -0.4692 2.8801 View CSV PDB