Project name: 3227989b10fc3db

Status: done

Started: 2026-01-10 17:21:15
Chain sequence(s) A: LKASISDYTEAEFLQLVTTICNADTSSEEELVKLVTHFEEMTEHPSGSDLIYYPKEGDDDSPSGIVNTVQQWRAANGKSGFKQ
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]                                                (00:00:02)
[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)
[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                                          (00:01:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3227989b10fc3db/tmp/folded.pdb                (00:01:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:29)
Show buried residues
Minimal score value
-3.6836
Maximal score value
0.6184
Average score
-1.3245
Total score value
-109.9294
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
3 L A 0.3985
4 K A -1.2743
5 A A -0.9164
6 S A -1.3587
7 I A 0.0000
8 S A -1.5900
9 D A -1.5348
10 Y A 0.0000
11 T A -1.5889
12 E A -2.0154
13 A A -1.1964
14 E A -1.7559
15 F A 0.0000
16 L A -0.9857
17 Q A -1.4812
18 L A -0.5801
19 V A 0.0000
20 T A -0.9918
21 T A -1.0913
22 I A 0.0000
23 C A -0.8292
24 N A -1.7258
25 A A -1.5132
26 D A -2.3316
27 T A -1.8169
28 S A -1.5162
29 S A -2.0069
30 E A -2.8080
31 E A -3.0398
32 E A -2.7765
33 L A -1.5802
34 V A -0.3407
35 K A -1.8050
36 L A -0.7735
37 V A -0.2813
38 T A -0.7834
39 H A -1.3941
40 F A 0.0000
41 E A -2.3119
42 E A -2.7192
43 M A 0.0000
44 T A 0.0000
45 E A -2.8720
46 H A -1.7584
47 P A -1.0413
48 S A -0.7963
49 G A -1.1331
50 S A -0.1188
51 D A -0.7232
52 L A 0.0000
53 I A 0.0000
54 Y A 0.6184
55 Y A 0.3295
56 P A -1.7173
57 K A -3.1687
58 E A -3.2985
59 G A -2.7363
60 D A -3.0654
61 D A -3.6836
62 D A -3.0728
63 S A -1.7363
64 P A -1.2738
65 S A -1.3516
66 G A -2.0118
67 I A 0.0000
68 V A 0.0000
69 N A -2.4044
70 T A -1.8288
71 V A 0.0000
72 Q A -1.9545
73 Q A -1.8946
74 W A -1.4175
75 R A 0.0000
76 A A -1.1911
77 A A -0.9021
78 N A -1.3035
79 G A -1.3291
80 K A -1.9443
81 S A -1.3056
82 G A -1.6014
83 F A -1.5551
84 K A -2.3597
85 Q A -2.0106
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 -0.7109 1.3498 View CSV PDB
4.5 -0.8482 1.2332 View CSV PDB
5.0 -1.0243 1.0996 View CSV PDB
5.5 -1.2095 0.9629 View CSV PDB
6.0 -1.3721 0.8334 View CSV PDB
6.5 -1.4858 0.7176 View CSV PDB
7.0 -1.5429 0.6147 View CSV PDB
7.5 -1.5588 0.6462 View CSV PDB
8.0 -1.5526 0.8531 View CSV PDB
8.5 -1.5325 1.0621 View CSV PDB
9.0 -1.4974 1.2687 View CSV PDB