Project name: c0f949d4c0ea403

Status: done

Started: 2026-04-30 03:51:23
Chain sequence(s) A: EVKPETHINLKVSDGSSEIFFKIKKTTPLRRLMEAFAKRQGKEMDSLRFLYDGIRIQADQTPEDLDMEDNDIIEAHREQI
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c0f949d4c0ea403/tmp/folded.pdb                (00:01:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:48)
Show buried residues
Minimal score value
-3.9884
Maximal score value
1.2046
Average score
-1.6648
Total score value
-133.1827
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
17 E A -1.5194
18 V A -0.3362
19 K A -2.0453
20 P A -1.8166
21 E A -2.6505
22 T A -2.0235
23 H A -2.5566
24 I A 0.0000
25 N A -1.9683
26 L A 0.0000
27 K A -0.5381
28 V A 0.0000
29 S A -1.0941
30 D A -1.7166
31 G A -1.3032
32 S A -0.9383
33 S A -1.3786
34 E A -1.4853
35 I A 0.2461
36 F A 1.2046
37 F A -0.2093
38 K A -1.9501
39 I A -1.5899
40 K A -2.6034
41 K A -3.1874
42 T A -1.6592
43 T A -1.8947
44 P A -2.4122
45 L A 0.0000
46 R A -2.9923
47 R A -2.9781
48 L A 0.0000
49 M A 0.0000
50 E A -3.5149
51 A A -2.4186
52 F A 0.0000
53 A A 0.0000
54 K A -3.8436
55 R A -3.4261
56 Q A -2.6324
57 G A -2.6306
58 K A -3.5469
59 E A -3.7366
60 M A -3.2707
61 D A -3.2733
62 S A -2.6937
63 L A 0.0000
64 R A -3.2398
65 F A 0.0000
66 L A -1.1659
67 Y A -0.6827
68 D A -1.6022
69 G A -0.8682
70 I A 0.2353
71 R A -1.6897
72 I A 0.0000
73 Q A -2.0426
74 A A 0.0000
75 D A -2.9692
76 Q A -2.5024
77 T A -2.7047
78 P A 0.0000
79 E A -3.9884
80 D A -3.5329
81 L A -2.4585
82 D A -3.4393
83 M A 0.0000
84 E A -3.5146
85 D A -3.3285
86 N A -2.3456
87 D A -1.7837
88 I A -0.5577
89 I A 0.0000
90 E A -1.9251
91 A A 0.0000
92 H A -2.3970
93 R A -2.9155
94 E A -2.7275
95 Q A -1.4283
96 I A 0.7759
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 -1.4364 3.3921 View CSV PDB
4.5 -1.6019 3.3121 View CSV PDB
5.0 -1.808 3.2168 View CSV PDB
5.5 -2.0226 3.129 View CSV PDB
6.0 -2.2119 3.0784 View CSV PDB
6.5 -2.3481 3.0965 View CSV PDB
7.0 -2.4223 3.1859 View CSV PDB
7.5 -2.4477 3.3189 View CSV PDB
8.0 -2.4418 3.4703 View CSV PDB
8.5 -2.4116 3.6279 View CSV PDB
9.0 -2.3577 3.7868 View CSV PDB