Project name: 60a3d567faca10f

Status: done

Started: 2025-12-26 14:22:35
Chain sequence(s) A: HMTTENRAALFKLAQDYAPANIREVQPEQLDNIVESMIIQSKLDTSQYNANELKTLKEDLKKILQDNVND
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/60a3d567faca10f/tmp/folded.pdb                (00:01:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:45)
Show buried residues
Minimal score value
-3.7826
Maximal score value
0.1975
Average score
-1.8498
Total score value
-129.4831
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 -0.8099
2 M A -0.7028
3 T A -1.3343
4 T A -1.3025
5 E A -2.1740
6 N A -2.2226
7 R A -2.2084
8 A A -1.5316
9 A A -1.7024
10 L A 0.0000
11 F A -1.3317
12 K A -2.2396
13 L A -1.3121
14 A A 0.0000
15 Q A -2.2200
16 D A -2.2437
17 Y A -0.7297
18 A A -0.9815
19 P A -0.9289
20 A A -0.9997
21 N A -2.3949
22 I A 0.0000
23 R A -3.6463
24 E A -3.4046
25 V A -2.7175
26 Q A -2.9514
27 P A -2.6914
28 E A -3.2959
29 Q A -3.2661
30 L A 0.0000
31 D A -3.4667
32 N A -3.2260
33 I A -1.6356
34 V A 0.0000
35 E A -2.3624
36 S A -1.1043
37 M A 0.0000
38 I A 0.0000
39 I A 0.1975
40 Q A -1.0666
41 S A -1.4753
42 K A -1.7880
43 L A 0.0000
44 D A -1.6521
45 T A -1.2307
46 S A -1.2749
47 Q A -1.8719
48 Y A -1.8993
49 N A -2.3811
50 A A -1.9778
51 N A -2.7368
52 E A -2.8945
53 L A -2.4352
54 K A -3.3664
55 T A -2.6803
56 L A 0.0000
57 K A -3.3263
58 E A -3.7826
59 D A -3.1027
60 L A 0.0000
61 K A -2.7576
62 K A -3.4025
63 I A -2.4663
64 L A 0.0000
65 Q A -2.7021
66 D A -3.5614
67 N A -2.7878
68 V A -2.2041
69 N A -2.9613
70 D A -2.7565
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 -1.3743 0.8751 View CSV PDB
4.5 -1.5193 0.755 View CSV PDB
5.0 -1.7058 0.6057 View CSV PDB
5.5 -1.9009 0.4434 View CSV PDB
6.0 -2.0687 0.2794 View CSV PDB
6.5 -2.1813 0.1906 View CSV PDB
7.0 -2.2341 0.2591 View CSV PDB
7.5 -2.2447 0.3708 View CSV PDB
8.0 -2.232 0.505 View CSV PDB
8.5 -2.203 0.654 View CSV PDB
9.0 -2.1558 0.8127 View CSV PDB