Project name: ba4cec71ff8dcf5

Status: done

Started: 2025-08-01 16:07:04
Chain sequence(s) A: MAAKPANVQDEHVIQAFKDAIALGNQKNGTTLEYIQLLSATQKVVSGYIFEGVVKTNDGDYKVKIWCKPGNTEKELQLFEKA
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ba4cec71ff8dcf5/tmp/folded.pdb                (00:02:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:53)
Show buried residues
Minimal score value
-3.1993
Maximal score value
1.1164
Average score
-1.1854
Total score value
-97.2062
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 M A 1.1164
2 A A 0.3253
3 A A -0.5173
4 K A -1.4949
5 P A -1.3106
6 A A -1.4010
7 N A -2.1378
8 V A -1.2050
9 Q A -2.2327
10 D A -2.7506
11 E A -3.1522
12 H A -2.6426
13 V A 0.0000
14 I A -1.9787
15 Q A -2.1358
16 A A 0.0000
17 F A 0.0000
18 K A -1.5961
19 D A -1.0817
20 A A 0.0000
21 I A 0.0000
22 A A -1.0466
23 L A -1.0799
24 G A 0.0000
25 N A -1.9654
26 Q A -2.4886
27 K A -2.9193
28 N A -2.6650
29 G A -1.9868
30 T A -1.4202
31 T A -1.3102
32 L A -1.5722
33 E A -2.5250
34 Y A -1.5109
35 I A -0.7459
36 Q A -1.1904
37 L A 0.0000
38 L A 0.4081
39 S A -0.2095
40 A A 0.0000
41 T A -1.1493
42 Q A -0.8558
43 K A -0.0792
44 V A 1.0764
45 V A 1.1068
46 S A 0.1466
47 G A -0.0037
48 Y A 0.5930
49 I A -0.0965
50 F A 0.0000
51 E A -1.4963
52 G A -0.5438
53 V A -0.9863
54 V A 0.0000
55 K A -2.0997
56 T A 0.0000
57 N A -2.8880
58 D A -3.1993
59 G A -2.4813
60 D A -2.5719
61 Y A -2.1888
62 K A -2.0884
63 V A 0.0000
64 K A -1.2487
65 I A 0.0000
66 W A -0.8408
67 C A 0.0000
68 K A -1.7100
69 P A -1.2522
70 G A -1.4979
71 N A -2.0988
72 T A -1.8123
73 E A -2.9063
74 K A -2.2178
75 E A -2.0566
76 L A -0.9151
77 Q A -0.9800
78 L A -0.6390
79 F A -1.3028
80 E A -2.5632
81 K A -3.1843
82 A A -1.7518
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 -0.8075 1.5354 View CSV PDB
4.5 -0.893 1.5387 View CSV PDB
5.0 -1.0012 1.5479 View CSV PDB
5.5 -1.1085 1.5696 View CSV PDB
6.0 -1.1892 1.6097 View CSV PDB
6.5 -1.2237 1.6685 View CSV PDB
7.0 -1.2064 1.7411 View CSV PDB
7.5 -1.1502 1.8207 View CSV PDB
8.0 -1.0725 1.9029 View CSV PDB
8.5 -0.9824 1.9854 View CSV PDB
9.0 -0.8819 2.0666 View CSV PDB