Project name: 185

Status: done

Started: 2026-05-09 16:48:47
Chain sequence(s) A: LSDDDLILQILDALNDEDFDKAKALLAQLSPSHPLYHPLSVLLEAFETVVTSDLQTVTVEGAAAVKTLLNWKEEQDAKAA
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.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/492bdd0277ba3d2/tmp/folded.pdb                (00:01:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:50)
Show buried residues
Minimal score value
-4.2598
Maximal score value
2.1585
Average score
-1.1139
Total score value
-89.116
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 L A 0.6743
2 S A -0.6956
3 D A -1.9454
4 D A -1.9637
5 D A -2.1592
6 L A 0.0000
7 I A 0.0000
8 L A -1.5489
9 Q A -2.4251
10 I A 0.0000
11 L A 0.0000
12 D A -3.4544
13 A A 0.0000
14 L A 0.0000
15 N A -3.4542
16 D A -4.0522
17 E A -4.0587
18 D A -3.6271
19 F A -2.9502
20 D A -3.1298
21 K A -3.4360
22 A A 0.0000
23 K A -2.3403
24 A A -1.5832
25 L A -1.2596
26 L A 0.0000
27 A A -0.9262
28 Q A -1.4304
29 L A 0.0000
30 S A -0.8329
31 P A -0.7706
32 S A -0.6079
33 H A -0.7405
34 P A -0.5675
35 L A 0.0000
36 Y A -0.4105
37 H A -1.0209
38 P A 0.0000
39 L A 0.0000
40 S A -0.7569
41 V A -0.6532
42 L A -0.4561
43 L A -1.2447
44 E A -1.9495
45 A A -0.4724
46 F A -0.8431
47 E A -1.5194
48 T A 0.1775
49 V A 2.1585
50 V A 1.7777
51 T A 0.6396
52 S A -0.2580
53 D A -1.2206
54 L A 0.1981
55 Q A -0.3214
56 T A 0.6843
57 V A 1.5853
58 T A 0.9717
59 V A 1.3455
60 E A -0.6550
61 G A -0.0611
62 A A 0.3307
63 A A -0.1647
64 A A 0.0000
65 V A -0.3189
66 K A -1.6762
67 T A -0.9267
68 L A 0.0000
69 L A -1.2238
70 N A -2.7462
71 W A -2.4077
72 K A -3.1978
73 E A -4.2300
74 E A -4.2598
75 Q A -3.6543
76 D A -3.9829
77 A A -2.9332
78 K A -3.1232
79 A A -1.8787
80 A A -1.1327
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 -0.352 2.2956 View CSV PDB
4.5 -0.5099 2.2483 View CSV PDB
5.0 -0.7114 2.1715 View CSV PDB
5.5 -0.9283 2.0762 View CSV PDB
6.0 -1.1303 1.9782 View CSV PDB
6.5 -1.2923 1.8925 View CSV PDB
7.0 -1.4021 1.8335 View CSV PDB
7.5 -1.4673 1.8036 View CSV PDB
8.0 -1.5031 1.7919 View CSV PDB
8.5 -1.5149 1.7878 View CSV PDB
9.0 -1.498 1.7865 View CSV PDB