Project name: 283

Status: done

Started: 2026-05-09 17:38:22
Chain sequence(s) A: AAAAATLLGILKFTREKAAEIPFMGDGKPQTLASVCEGIASMAADKGIALTAAQVQAVLNKHGIHSLADLAAADDATLQAIAEELAALAA
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 globular. Max 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                                          (00:01:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4d02fc4205068eb/tmp/folded.pdb                (00:01:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:31)
Show buried residues
Minimal score value
-2.8841
Maximal score value
1.1336
Average score
-0.6976
Total score value
-62.7827
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 -0.2057
2 A A -0.0478
3 A A -0.4266
4 A A 0.0000
5 A A -0.2792
6 T A -0.2103
7 L A 0.0000
8 L A -0.5442
9 G A -0.1008
10 I A 0.0000
11 L A 0.0000
12 K A -1.1464
13 F A 0.6531
14 T A 0.0000
15 R A -1.1493
16 E A -1.6545
17 K A -0.8834
18 A A 0.0000
19 A A -0.7223
20 E A -1.2743
21 I A 1.1336
22 P A 0.7805
23 F A 1.0063
24 M A -0.1435
25 G A -1.0352
26 D A -2.3226
27 G A -1.7060
28 K A -2.0136
29 P A -0.4895
30 Q A 0.3044
31 T A -0.1415
32 L A -0.4082
33 A A -0.5919
34 S A -0.5113
35 V A 0.0000
36 C A 0.0000
37 E A -2.0054
38 G A -0.9806
39 I A 0.0000
40 A A 0.0000
41 S A -1.2855
42 M A -1.1655
43 A A 0.0000
44 A A -1.4409
45 D A -2.5750
46 K A -2.4992
47 G A -1.6191
48 I A -0.6957
49 A A -0.2829
50 L A 0.0000
51 T A -0.5878
52 A A -1.0018
53 A A -0.6088
54 Q A -0.6810
55 V A 0.0000
56 Q A -1.3294
57 A A -1.1665
58 V A 0.0000
59 L A 0.0000
60 N A -2.0873
61 K A -2.4409
62 H A -1.7348
63 G A -1.7449
64 I A 0.0000
65 H A -1.6908
66 S A -0.6685
67 L A -0.0778
68 A A -0.2584
69 D A -1.0824
70 L A 0.0000
71 A A -0.8640
72 A A -0.8022
73 A A -1.6115
74 D A -2.8688
75 D A -2.8841
76 A A -1.5285
77 T A -1.3651
78 L A 0.0000
79 Q A -1.7802
80 A A -1.1847
81 I A 0.0000
82 A A 0.0000
83 E A -1.9044
84 E A -1.0493
85 L A 0.0000
86 A A -0.2951
87 A A -0.0500
88 L A 0.5998
89 A A 0.2527
90 A A 0.3938
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 0.1757 4.838 View CSV PDB
4.5 0.0861 4.7502 View CSV PDB
5.0 -0.0226 4.6597 View CSV PDB
5.5 -0.134 4.5896 View CSV PDB
6.0 -0.2294 4.5618 View CSV PDB
6.5 -0.2955 4.5768 View CSV PDB
7.0 -0.3299 4.6272 View CSV PDB
7.5 -0.3408 4.7097 View CSV PDB
8.0 -0.3363 4.8221 View CSV PDB
8.5 -0.3177 4.9611 View CSV PDB
9.0 -0.2845 5.1155 View CSV PDB