Project name: 153

Status: done

Started: 2026-05-09 16:41:36
Chain sequence(s) A: AALDAYIAAVKAFLANPTPENALAAIRARITEFTSVEEEMSGISLAYLQELQSGEKTSVSAEDLAKLKVFFETVLANINA
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fcd42433377c7ae/tmp/folded.pdb                (00:00:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:14)
Show buried residues
Minimal score value
-2.7467
Maximal score value
1.3113
Average score
-0.7497
Total score value
-59.9799
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 -0.0799
2 A A 0.6051
3 L A 0.9623
4 D A -0.9520
5 A A -0.1979
6 Y A 0.0000
7 I A -0.1298
8 A A -0.5791
9 A A -0.7093
10 V A 0.0000
11 K A -1.8106
12 A A -0.9788
13 F A 0.0000
14 L A -1.0245
15 A A -0.9147
16 N A -1.6926
17 P A -1.2750
18 T A -1.1265
19 P A -1.2774
20 E A -2.1856
21 N A -1.7998
22 A A 0.0000
23 L A -1.2617
24 A A -1.1619
25 A A 0.0000
26 I A 0.0000
27 R A -1.9954
28 A A -0.4441
29 R A -0.0089
30 I A 1.3113
31 T A -0.2121
32 E A -1.9062
33 F A 0.0000
34 T A -0.4859
35 S A -0.0274
36 V A 0.8887
37 E A -0.4160
38 E A -1.0636
39 E A -1.5991
40 M A -0.2975
41 S A 0.0000
42 G A -1.2580
43 I A 0.0000
44 S A -0.6231
45 L A -0.2366
46 A A -0.1821
47 Y A -0.5302
48 L A 0.0000
49 Q A -1.7941
50 E A -1.8635
51 L A 0.0000
52 Q A -2.1461
53 S A -2.0341
54 G A -2.1318
55 E A -2.7467
56 K A -2.1809
57 T A -1.4680
58 S A -1.0708
59 V A 0.0000
60 S A -0.8914
61 A A -1.0787
62 E A -2.1521
63 D A -1.5080
64 L A -0.9013
65 A A -0.9029
66 K A -1.2088
67 L A 0.0000
68 K A -0.5815
69 V A 0.5440
70 F A 0.0000
71 F A 0.0000
72 E A -1.4761
73 T A -0.6111
74 V A -0.3649
75 L A -0.6473
76 A A -0.9806
77 N A -1.2488
78 I A -0.1908
79 N A -1.0392
80 A A -0.6285
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 -0.2471 3.0619 View CSV PDB
4.5 -0.3441 2.873 View CSV PDB
5.0 -0.4725 2.6685 View CSV PDB
5.5 -0.6118 2.4586 View CSV PDB
6.0 -0.7365 2.247 View CSV PDB
6.5 -0.8222 2.0354 View CSV PDB
7.0 -0.859 1.8706 View CSV PDB
7.5 -0.8572 1.7796 View CSV PDB
8.0 -0.8335 1.7751 View CSV PDB
8.5 -0.7979 1.7736 View CSV PDB
9.0 -0.7539 1.7731 View CSV PDB