Project name: da8868c96269cb

Status: done

Started: 2026-04-30 03:51:50
Chain sequence(s) A: PSSLTIKVTDGKNEFTFTIPLDAKLQPIIEAFAKKLGVDVDELSFYYNGKEITGDQTPSELNMKDGDTIEVKKKKGGK
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/da8868c96269cb/tmp/folded.pdb                 (00:01:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:23)
Show buried residues
Minimal score value
-3.9727
Maximal score value
0.0
Average score
-1.6236
Total score value
-126.6425
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
11 P A -0.6937
12 S A -0.6352
13 S A -0.9428
14 L A 0.0000
15 T A -0.9242
16 I A 0.0000
17 K A -1.4523
18 V A 0.0000
19 T A -2.3813
20 D A -2.8188
21 G A -2.4755
22 K A -2.6944
23 N A -2.3870
24 E A -2.8274
25 F A -0.9409
26 T A -0.4924
27 F A -0.1338
28 T A -0.2583
29 I A 0.0000
30 P A -0.9764
31 L A -1.7895
32 D A -2.4264
33 A A -2.0188
34 K A -2.6669
35 L A 0.0000
36 Q A -1.7603
37 P A -1.2552
38 I A 0.0000
39 I A 0.0000
40 E A -2.1847
41 A A -1.5368
42 F A 0.0000
43 A A 0.0000
44 K A -3.0235
45 K A -2.7224
46 L A -1.5588
47 G A -1.5982
48 V A -2.0036
49 D A -2.8431
50 V A -2.3752
51 D A -3.1135
52 E A -3.6211
53 L A 0.0000
54 S A 0.0000
55 F A 0.0000
56 Y A -2.0941
57 Y A -1.8369
58 N A -2.3695
59 G A -2.3782
60 K A -3.1361
61 E A -2.7844
62 I A 0.0000
63 T A -1.4359
64 G A 0.0000
65 D A -2.6541
66 Q A -2.2852
67 T A 0.0000
68 P A 0.0000
69 S A -2.2960
70 E A -2.8299
71 L A -1.7142
72 N A -2.1714
73 M A 0.0000
74 K A -2.6856
75 D A -2.2035
76 G A -1.4660
77 D A -1.7848
78 T A -1.5259
79 I A 0.0000
80 E A -2.7795
81 V A 0.0000
82 K A -3.4068
83 K A -3.9727
84 K A -3.9569
85 K A -3.7440
86 G A -2.7551
87 G A -2.4788
88 K A -2.3646
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.2769 1.0636 View CSV PDB
4.5 -1.3947 0.9932 View CSV PDB
5.0 -1.5405 0.8972 View CSV PDB
5.5 -1.6874 0.8698 View CSV PDB
6.0 -1.8011 0.8518 View CSV PDB
6.5 -1.8527 0.848 View CSV PDB
7.0 -1.8374 0.8566 View CSV PDB
7.5 -1.774 0.8725 View CSV PDB
8.0 -1.6832 0.8934 View CSV PDB
8.5 -1.5729 0.9209 View CSV PDB
9.0 -1.4417 0.9575 View CSV PDB