Project name: efea0ee001be378

Status: done

Started: 2025-12-26 07:16:08
Chain sequence(s) A: HMGESDPLYDQAVAIVLKTRRASISQVQRHLRIGYNRAARLIEQMERAGMVSSMQSNGNREVLAPATAAE
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 globular. Max 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                                          (00:01:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/efea0ee001be378/tmp/folded.pdb                (00:01:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:29)
Show buried residues
Minimal score value
-2.9135
Maximal score value
0.6332
Average score
-1.1396
Total score value
-79.7708
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 -0.9632
2 M A -0.3015
3 G A -1.2214
4 E A -2.0332
5 S A -1.3384
6 D A -1.4067
7 P A -1.0056
8 L A -0.7109
9 Y A -1.2176
10 D A -2.1171
11 Q A -1.7599
12 A A 0.0000
13 V A -0.9415
14 A A -1.1390
15 I A 0.0000
16 V A 0.0000
17 L A -0.9290
18 K A -1.9295
19 T A -1.4469
20 R A -1.7974
21 R A -1.9189
22 A A 0.0000
23 S A -0.7923
24 I A -0.7293
25 S A -0.7614
26 Q A -1.4444
27 V A 0.0000
28 Q A -1.9637
29 R A -2.9135
30 H A -2.5365
31 L A -1.8972
32 R A -2.5971
33 I A -1.4522
34 G A -0.8862
35 Y A -0.2307
36 N A -1.3744
37 R A -1.5948
38 A A 0.0000
39 A A -1.3204
40 R A -2.1127
41 L A 0.0000
42 I A 0.0000
43 E A -2.8264
44 Q A -2.1369
45 M A 0.0000
46 E A -2.2977
47 R A -2.7505
48 A A -1.4926
49 G A -1.1059
50 M A -0.4809
51 V A 0.0000
52 S A -1.0239
53 S A -1.1636
54 M A -0.8149
55 Q A -1.4738
56 S A -1.3023
57 N A -1.9998
58 G A -1.6764
59 N A -2.1987
60 R A -1.7296
61 E A -1.7086
62 V A 0.0000
63 L A 0.6332
64 A A 0.2883
65 P A 0.0572
66 A A -0.3060
67 T A -0.3966
68 A A -0.4531
69 A A -0.8375
70 E A -1.7893
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.1883 2.6894 View CSV PDB
4.5 -1.2477 2.6894 View CSV PDB
5.0 -1.3225 2.6894 View CSV PDB
5.5 -1.4012 2.6894 View CSV PDB
6.0 -1.4738 2.6894 View CSV PDB
6.5 -1.5297 2.6894 View CSV PDB
7.0 -1.5628 2.6894 View CSV PDB
7.5 -1.5773 2.6894 View CSV PDB
8.0 -1.5806 2.6894 View CSV PDB
8.5 -1.5761 2.6894 View CSV PDB
9.0 -1.5647 2.6894 View CSV PDB