Project name: ce3d4e4bb477186

Status: done

Started: 2025-12-26 13:57:57
Chain sequence(s) A: HMTVAYASVNADTKLLDMPGGDAVADMKAGASVDILGSIDADGKTYSFVAVPGTEIKGYVGADMLDEM
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ce3d4e4bb477186/tmp/folded.pdb                (00:01:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:56)
Show buried residues
Minimal score value
-3.3927
Maximal score value
1.2499
Average score
-0.9822
Total score value
-66.7874
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 -0.3787
2 M A 0.8672
3 T A 0.7624
4 V A 1.2499
5 A A 0.7317
6 Y A 0.4792
7 A A 0.0000
8 S A -1.2326
9 V A 0.0000
10 N A -2.7068
11 A A -2.3565
12 D A -3.3927
13 T A -2.6556
14 K A -3.0062
15 L A 0.0000
16 L A -1.4239
17 D A -1.7288
18 M A -0.4262
19 P A -1.0372
20 G A -1.4524
21 G A -1.3623
22 D A -2.1465
23 A A -1.3106
24 V A 0.0458
25 A A -1.1454
26 D A -2.8137
27 M A 0.0000
28 K A -3.3840
29 A A -2.2759
30 G A -1.6662
31 A A -1.1490
32 S A -0.6508
33 V A 0.0000
34 D A -0.0201
35 I A 0.0000
36 L A 0.7304
37 G A 0.4280
38 S A 0.0226
39 I A -0.1526
40 D A -2.2097
41 A A -1.9795
42 D A -2.7998
43 G A -2.2404
44 K A -2.4917
45 T A -1.6660
46 Y A 0.0000
47 S A 0.0000
48 F A 0.3645
49 V A 0.0000
50 A A -0.4590
51 V A -0.3985
52 P A -0.6520
53 G A -0.7297
54 T A -1.0227
55 E A -1.8213
56 I A -0.6303
57 K A -1.1299
58 G A 0.0000
59 Y A -0.1607
60 V A 0.0000
61 G A -0.9917
62 A A -1.4839
63 D A -2.1601
64 M A -1.8332
65 L A -1.6166
66 D A -2.3646
67 E A -1.8354
68 M A 0.0823
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 -0.1775 1.5397 View CSV PDB
4.5 -0.3355 1.4097 View CSV PDB
5.0 -0.52 1.3217 View CSV PDB
5.5 -0.7098 1.3115 View CSV PDB
6.0 -0.8839 1.3137 View CSV PDB
6.5 -1.0265 1.3234 View CSV PDB
7.0 -1.1356 1.3266 View CSV PDB
7.5 -1.2204 1.317 View CSV PDB
8.0 -1.2861 1.2989 View CSV PDB
8.5 -1.3262 1.2787 View CSV PDB
9.0 -1.3289 1.2609 View CSV PDB