Project name: 15e

Status: done

Started: 2026-05-10 10:53:12
Chain sequence(s) A: ATLTTTVSASSPADLFSQIHALAVAQGWTRYAYTVRDAAGALVTQGQVDLTAGTSDVSLSYAQLQALAFPATYTVTLTQL
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)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[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                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/12ac4e397aac055/tmp/folded.pdb                (00:00:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:05)
Show buried residues
Minimal score value
-1.4663
Maximal score value
1.3257
Average score
-0.1909
Total score value
-15.2733
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 A A 0.1271
2 T A 0.0710
3 L A 0.0469
4 T A 0.0105
5 T A 0.0158
6 T A -0.3328
7 V A 0.0000
8 S A -0.4352
9 A A 0.0000
10 S A -0.4087
11 S A -0.4076
12 P A -0.3020
13 A A -0.2877
14 D A -0.8029
15 L A 0.0000
16 F A -0.1077
17 S A -0.4775
18 Q A -0.3558
19 I A 0.0000
20 H A 0.1754
21 A A 0.3832
22 L A 0.5396
23 A A 0.0000
24 V A 1.3257
25 A A 0.3829
26 Q A -0.5735
27 G A -0.3916
28 W A -0.0129
29 T A -0.0268
30 R A -0.5181
31 Y A 0.0000
32 A A -0.9003
33 Y A 0.0000
34 T A -0.7016
35 V A 0.0000
36 R A -1.0895
37 D A -0.9079
38 A A -0.4589
39 A A -0.3133
40 G A -0.5300
41 A A -0.1452
42 L A 0.1070
43 V A -0.2016
44 T A 0.0000
45 Q A -1.2101
46 G A -1.1331
47 Q A -1.4663
48 V A 0.0000
49 D A -0.5723
50 L A 0.3254
51 T A -0.0408
52 A A -0.1762
53 G A -0.2809
54 T A -0.5154
55 S A -0.6862
56 D A -0.7938
57 V A 0.9799
58 S A 0.1410
59 L A 0.2227
60 S A 0.3548
61 Y A 0.8561
62 A A -0.2004
63 Q A -0.9205
64 L A -0.3393
65 Q A -0.9266
66 A A -0.4513
67 L A -0.0699
68 A A 0.1889
69 F A 0.1466
70 P A -0.0797
71 A A -0.1213
72 T A -0.4002
73 Y A 0.0000
74 T A -0.5237
75 V A 0.0000
76 T A -0.2681
77 L A 0.0000
78 T A -0.1634
79 Q A -0.3944
80 L A 0.7492
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.2288 2.0349 View CSV PDB
4.5 0.2062 2.0349 View CSV PDB
5.0 0.1837 2.0349 View CSV PDB
5.5 0.1612 2.0349 View CSV PDB
6.0 0.1374 2.0349 View CSV PDB
6.5 0.1121 2.0349 View CSV PDB
7.0 0.0863 2.0349 View CSV PDB
7.5 0.0613 2.0349 View CSV PDB
8.0 0.0393 2.0349 View CSV PDB
8.5 0.0225 2.0349 View CSV PDB
9.0 0.0122 2.0349 View CSV PDB