Project name: b967d24a8dba476

Status: done

Started: 2025-12-26 07:13:51
Chain sequence(s) A: HMTVVIIDEPNAGLRLDKALANLSDASRSVLTELIRDGKVTVDGQVKKAKYKVKAGETIAYELPEVE
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)                                                   (00:00:02)
[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                                          (00:02:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b967d24a8dba476/tmp/folded.pdb                (00:02:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:34)
Show buried residues
Minimal score value
-3.725
Maximal score value
2.2759
Average score
-1.2638
Total score value
-84.6751
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 -0.9891
2 M A 0.3882
3 T A 0.8594
4 V A 2.2759
5 V A 1.8551
6 I A 1.3226
7 I A 0.0000
8 D A -2.6154
9 E A -3.0199
10 P A -1.8954
11 N A -2.1917
12 A A -2.5704
13 G A -1.9119
14 L A -2.0923
15 R A -3.2668
16 L A 0.0000
17 D A 0.0000
18 K A -2.5020
19 A A 0.0000
20 L A 0.0000
21 A A -1.8743
22 N A -1.6948
23 L A -0.5451
24 S A -1.2814
25 D A -2.2000
26 A A -1.1648
27 S A -1.4091
28 R A -2.6797
29 S A -1.4150
30 V A -1.0729
31 L A 0.0000
32 T A -2.4379
33 E A -3.2848
34 L A 0.0000
35 I A 0.0000
36 R A -3.7250
37 D A -3.4862
38 G A -2.3611
39 K A -1.9700
40 V A 0.0000
41 T A -0.7379
42 V A 0.0000
43 D A -1.9057
44 G A -1.5146
45 Q A -1.3909
46 V A -0.3279
47 K A -1.7325
48 K A -3.0856
49 A A -2.7927
50 K A -3.1439
51 Y A -2.6043
52 K A -3.3298
53 V A 0.0000
54 K A -2.8684
55 A A -2.1223
56 G A -1.3904
57 E A -1.1507
58 T A -0.1501
59 I A 0.0000
60 A A 0.6343
61 Y A 0.0000
62 E A -1.2105
63 L A -0.6284
64 P A -0.9303
65 E A -1.8247
66 V A 0.0144
67 E A -1.5264
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 -1.3552 2.8517 View CSV PDB
4.5 -1.4756 2.6696 View CSV PDB
5.0 -1.6191 2.4631 View CSV PDB
5.5 -1.7567 2.2705 View CSV PDB
6.0 -1.8573 2.211 View CSV PDB
6.5 -1.8995 2.1539 View CSV PDB
7.0 -1.8849 2.123 View CSV PDB
7.5 -1.8347 2.1339 View CSV PDB
8.0 -1.767 2.1403 View CSV PDB
8.5 -1.6849 2.1429 View CSV PDB
9.0 -1.5848 2.1438 View CSV PDB