Project name: 6eb795dee156538

Status: done

Started: 2026-03-14 00:38:21
Chain sequence(s) A: MELKNSISDYTETEFKKIIEDIINCEGDEKKQDDNLEHFISVTEHPSGSDLIYYPEGNNDGSPEAVIKEIKEWRAANGKSGFKQG
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                                          (00:01:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6eb795dee156538/tmp/folded.pdb                (00:01:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:10)
Show buried residues
Minimal score value
-4.6973
Maximal score value
1.3179
Average score
-1.4395
Total score value
-122.3597
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 -1.4852
2 E A -2.0822
3 L A -1.0537
4 K A -1.7895
5 N A -2.1539
6 S A -1.6792
7 I A 0.0000
8 S A -1.8774
9 D A -2.5856
10 Y A 0.0000
11 T A -1.6915
12 E A -2.0140
13 T A -1.5954
14 E A -2.0429
15 F A 0.0000
16 K A -1.9132
17 K A -2.3146
18 I A 0.0000
19 I A 0.0000
20 E A -2.0893
21 D A 0.0000
22 I A 0.0000
23 I A -0.1584
24 N A -1.4552
25 C A -2.2631
26 E A -2.9221
27 G A -3.4932
28 D A -4.1034
29 E A -4.6973
30 K A -4.6410
31 K A -4.0412
32 Q A -3.8416
33 D A -4.4732
34 D A -3.9457
35 N A 0.0000
36 L A -1.7930
37 E A -2.2103
38 H A 0.0000
39 F A 0.0000
40 I A 0.2013
41 S A -0.8510
42 V A 0.0000
43 T A 0.0000
44 E A -1.5777
45 H A 0.0000
46 P A -0.6096
47 S A -0.3141
48 G A 0.0000
49 S A -0.0544
50 D A -0.3124
51 L A -0.1183
52 I A 0.6921
53 Y A 1.3179
54 Y A 1.0251
55 P A -0.7857
56 E A -2.1766
57 G A -2.1278
58 N A -2.2653
59 N A -2.5918
60 D A -2.9982
61 G A -1.6319
62 S A -1.5383
63 P A -1.9180
64 E A -2.7739
65 A A 0.0000
66 V A 0.0000
67 I A 0.0000
68 K A -2.6232
69 E A -2.0497
70 I A 0.0000
71 K A -2.0070
72 E A -2.5991
73 W A -1.7846
74 R A -1.8817
75 A A -1.3810
76 A A -1.1863
77 N A -1.5237
78 G A -1.3313
79 K A -1.5524
80 S A -1.2208
81 G A -1.7095
82 F A 0.0000
83 K A -2.3104
84 Q A -1.9510
85 G A -1.4331
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 -0.6706 2.3371 View CSV PDB
4.5 -0.8446 2.2248 View CSV PDB
5.0 -1.0597 2.1065 View CSV PDB
5.5 -1.2846 1.9884 View CSV PDB
6.0 -1.4853 1.8795 View CSV PDB
6.5 -1.6326 1.7835 View CSV PDB
7.0 -1.7167 1.697 View CSV PDB
7.5 -1.7512 1.6156 View CSV PDB
8.0 -1.7547 1.5385 View CSV PDB
8.5 -1.7366 1.4682 View CSV PDB
9.0 -1.6991 1.4074 View CSV PDB