Project name: 57ce79cdbd4840f

Status: done

Started: 2025-12-26 04:57:17
Chain sequence(s) A: HMKNTVFSISGRNLSILIEAKTLTNVYDYSGKNIIKTNDKNIVLPDKDIYIIAVETEKDKFVSKIII
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[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                                          (00:01:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/57ce79cdbd4840f/tmp/folded.pdb                (00:01:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:52)
Show buried residues
Minimal score value
-3.5955
Maximal score value
2.315
Average score
-0.7489
Total score value
-50.1746
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 -1.0543
2 M A -0.6116
3 K A -2.0642
4 N A -1.7692
5 T A -0.6772
6 V A 0.0000
7 F A 0.4015
8 S A 0.3159
9 I A 0.4621
10 S A -0.1253
11 G A -0.3568
12 R A -0.7480
13 N A -0.4807
14 L A 0.0000
15 S A -0.4530
16 I A 0.0000
17 L A 0.5947
18 I A -0.3904
19 E A -1.8809
20 A A -1.8944
21 K A -2.9755
22 T A 0.0000
23 L A -1.7944
24 T A 0.0000
25 N A 0.0000
26 V A 0.0000
27 Y A -0.5357
28 D A 0.0000
29 Y A 0.3920
30 S A -0.3057
31 G A -0.9682
32 K A -1.8156
33 N A -1.4606
34 I A -0.4671
35 I A -0.3878
36 K A -1.9403
37 T A -2.1036
38 N A -3.0922
39 D A -3.5955
40 K A -2.7566
41 N A -1.7918
42 I A 0.0000
43 V A 0.8977
44 L A 0.0000
45 P A -1.0325
46 D A -2.1891
47 K A -1.5990
48 D A -0.7408
49 I A 0.7331
50 Y A 0.0000
51 I A 0.3823
52 I A 0.0000
53 A A 0.0000
54 V A 0.0000
55 E A -1.9601
56 T A -2.9597
57 E A -3.4709
58 K A -3.4293
59 D A -3.0588
60 K A -2.2726
61 F A 0.0987
62 V A 1.1997
63 S A 0.4348
64 K A -0.1696
65 I A 1.1095
66 I A 2.3150
67 I A 1.8674
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 -0.9323 3.7663 View CSV PDB
4.5 -1.0181 3.6617 View CSV PDB
5.0 -1.1137 3.544 View CSV PDB
5.5 -1.1976 3.4288 View CSV PDB
6.0 -1.2424 3.3328 View CSV PDB
6.5 -1.2272 3.2726 View CSV PDB
7.0 -1.1589 3.2493 View CSV PDB
7.5 -1.0605 3.2492 View CSV PDB
8.0 -0.9473 3.2632 View CSV PDB
8.5 -0.8221 3.2938 View CSV PDB
9.0 -0.682 3.3526 View CSV PDB