Project name: b77b5708b4ca4a9

Status: done

Started: 2025-12-26 14:03:28
Chain sequence(s) A: HMGKLFIGPRLRALRLERGLTQTDFARLLGVSGSLVNLLERNQRSASLAVLMRLSDVFGLEMQELT
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[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                                          (00:01:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b77b5708b4ca4a9/tmp/folded.pdb                (00:01:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:16)
Show buried residues
Minimal score value
-2.8732
Maximal score value
1.5953
Average score
-0.8541
Total score value
-56.3713
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 -0.9513
2 M A -0.1003
3 G A -0.9904
4 K A -1.7619
5 L A -0.2337
6 F A -0.3977
7 I A 0.0000
8 G A 0.0000
9 P A -1.3186
10 R A -1.4544
11 L A 0.0000
12 R A -1.3812
13 A A -1.0683
14 L A -1.0410
15 R A 0.0000
16 L A -0.3500
17 E A -2.1174
18 R A -2.2755
19 G A -1.3314
20 L A -0.7487
21 T A -0.6098
22 Q A -0.7864
23 T A -1.0391
24 D A -1.4490
25 F A 0.0000
26 A A 0.0000
27 R A -2.0349
28 L A -0.6060
29 L A 0.0000
30 G A -1.0339
31 V A -0.2860
32 S A -0.5395
33 G A -0.6992
34 S A -0.0809
35 L A -0.2557
36 V A 0.0000
37 N A -1.1577
38 L A -1.3043
39 L A 0.0000
40 E A 0.0000
41 R A -2.6696
42 N A -2.1549
43 Q A -2.5602
44 R A -2.7264
45 S A -1.3799
46 A A -0.2600
47 S A 0.3029
48 L A 1.5953
49 A A 0.7472
50 V A 0.0000
51 L A 0.0000
52 M A 0.2778
53 R A -0.6564
54 L A 0.0000
55 S A -1.3029
56 D A -1.8333
57 V A -0.2897
58 F A -0.5904
59 G A -1.1855
60 L A -1.6259
61 E A -2.6982
62 M A -1.6278
63 Q A -2.4389
64 E A -2.8732
65 L A 0.0000
66 T A -1.0171
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 -0.9397 1.8498 View CSV PDB
4.5 -0.9929 1.8498 View CSV PDB
5.0 -1.0661 1.8498 View CSV PDB
5.5 -1.1465 1.8498 View CSV PDB
6.0 -1.2201 1.8498 View CSV PDB
6.5 -1.2773 1.8498 View CSV PDB
7.0 -1.3145 1.8498 View CSV PDB
7.5 -1.3354 1.8498 View CSV PDB
8.0 -1.3465 1.8498 View CSV PDB
8.5 -1.3518 1.8498 View CSV PDB
9.0 -1.3506 1.8498 View CSV PDB