Project name: a7b6289738790a5

Status: done

Started: 2025-12-26 05:03:48
Chain sequence(s) A: HMTKKDIRRLSLEDLRLFFTEQGQQSFRANQVYQWLWQKGAHDFEGMTNLSLETRELLQEHFVINHI
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                                          (00:01:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a7b6289738790a5/tmp/folded.pdb                (00:01:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:32)
Show buried residues
Minimal score value
-2.9499
Maximal score value
1.3103
Average score
-1.0555
Total score value
-70.7165
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 -0.5999
2 M A -0.1181
3 T A -0.5671
4 K A -1.7333
5 K A -2.3628
6 D A 0.0000
7 I A 0.0000
8 R A -0.9310
9 R A -2.3184
10 L A -1.5888
11 S A -1.1270
12 L A -1.0330
13 E A -1.9724
14 D A -1.5231
15 L A 0.0000
16 R A -1.0162
17 L A -0.2801
18 F A -0.7482
19 F A 0.0000
20 T A -1.2012
21 E A -2.0052
22 Q A -1.5420
23 G A -1.5490
24 Q A -1.6441
25 Q A -1.2248
26 S A -0.4687
27 F A 1.0497
28 R A -0.2588
29 A A 0.0000
30 N A -0.1797
31 Q A -0.3687
32 V A 0.0000
33 Y A -0.0920
34 Q A -1.0444
35 W A -1.4083
36 L A 0.0000
37 W A -0.4399
38 Q A -1.7981
39 K A -2.3342
40 G A -1.7525
41 A A -1.8729
42 H A -2.4965
43 D A -2.8276
44 F A 0.0000
45 E A -2.8766
46 G A -1.8960
47 M A 0.0000
48 T A -0.9702
49 N A -1.4442
50 L A 0.0000
51 S A -0.7067
52 L A -0.2923
53 E A -1.8265
54 T A 0.0000
55 R A -2.3210
56 E A -2.9499
57 L A -1.9118
58 L A 0.0000
59 Q A -2.7780
60 E A -2.7460
61 H A -1.7955
62 F A 0.0000
63 V A -1.0314
64 I A -1.1577
65 N A -1.3907
66 H A -0.5540
67 I A 1.3103
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 -0.8437 2.9822 View CSV PDB
4.5 -0.9385 2.9822 View CSV PDB
5.0 -1.0599 2.9822 View CSV PDB
5.5 -1.1839 2.9822 View CSV PDB
6.0 -1.2871 2.9822 View CSV PDB
6.5 -1.3536 2.9822 View CSV PDB
7.0 -1.3805 2.9822 View CSV PDB
7.5 -1.3777 2.9822 View CSV PDB
8.0 -1.3578 2.9822 View CSV PDB
8.5 -1.3274 2.9822 View CSV PDB
9.0 -1.2877 2.9821 View CSV PDB