Project name: 5b48676b87df4ed

Status: done

Started: 2025-12-26 14:09:02
Chain sequence(s) A: HMAREKTIMELQDILKRLKAGHTIKQINRETGTHRGVIRKLKNIALQNDWIKKDEPLPTEKQLHDTYYGET
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                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5b48676b87df4ed/tmp/folded.pdb                (00:03:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:33)
Show buried residues
Minimal score value
-3.8724
Maximal score value
0.4557
Average score
-1.5688
Total score value
-111.3865
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 -0.7335
2 M A -0.1832
3 A A -1.2273
4 R A -2.6083
5 E A -2.5774
6 K A -1.4177
7 T A -0.7214
8 I A -0.5310
9 M A 0.4557
10 E A -0.2901
11 L A 0.0000
12 Q A -0.8063
13 D A -0.8848
14 I A 0.0000
15 L A 0.0000
16 K A -1.8088
17 R A -1.5256
18 L A 0.0000
19 K A -1.6976
20 A A -1.3217
21 G A -1.1328
22 H A -1.2607
23 T A -1.1697
24 I A -2.2278
25 K A -2.9793
26 Q A -2.3310
27 I A 0.0000
28 N A -2.9113
29 R A -3.2851
30 E A -2.0160
31 T A -1.4319
32 G A -2.0111
33 T A 0.0000
34 H A -2.6662
35 R A -3.6521
36 G A -2.4471
37 V A -2.1440
38 I A 0.0000
39 R A -3.4181
40 K A -2.8279
41 L A 0.0000
42 K A -1.6432
43 N A -1.7412
44 I A -1.1182
45 A A 0.0000
46 L A -0.1923
47 Q A -1.2593
48 N A -1.6350
49 D A -2.3201
50 W A -1.8517
51 I A -2.1145
52 K A -3.5108
53 K A -3.8724
54 D A -3.7842
55 E A -3.3551
56 P A -1.6299
57 L A -1.2745
58 P A 0.0000
59 T A -1.9019
60 E A -2.8870
61 K A -3.3271
62 Q A -2.9169
63 L A 0.0000
64 H A -2.1287
65 D A -2.3149
66 T A -1.3284
67 Y A 0.0000
68 Y A -0.6961
69 G A -1.3158
70 E A -2.2544
71 T A -1.2218
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 -1.9436 1.1166 View CSV PDB
4.5 -2.0291 1.0165 View CSV PDB
5.0 -2.1251 0.8907 View CSV PDB
5.5 -2.2039 0.7606 View CSV PDB
6.0 -2.2389 0.6427 View CSV PDB
6.5 -2.2183 0.5519 View CSV PDB
7.0 -2.1517 0.4954 View CSV PDB
7.5 -2.0583 0.464 View CSV PDB
8.0 -1.9512 0.4454 View CSV PDB
8.5 -1.8342 0.434 View CSV PDB
9.0 -1.7067 0.4296 View CSV PDB