Project name: 297

Status: done

Started: 2026-05-09 17:41:43
Chain sequence(s) A: GAALESFEEKAAELAESYGLVAQDSDDSDIWYIIPSQDKDLLLGYATDLKALGDELNIPTDTIKDYITNALQIRGVSQALIDSILAQVFP
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 partially or entirely disordered. Average 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                                          (00:01:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a9858c0ed80fb19/tmp/folded.pdb                (00:01:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:30)
Show buried residues
Minimal score value
-4.0187
Maximal score value
2.5615
Average score
-1.1467
Total score value
-103.2042
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 G A -0.7330
2 A A -0.7903
3 A A -1.2464
4 L A -1.5383
5 E A -2.9399
6 S A -2.2405
7 F A 0.0000
8 E A -3.6493
9 E A -4.0187
10 K A -3.4363
11 A A 0.0000
12 A A -2.5714
13 E A -3.3305
14 L A -2.0356
15 A A 0.0000
16 E A -2.0883
17 S A -1.2888
18 Y A -0.5373
19 G A -0.5191
20 L A 0.0000
21 V A 0.3032
22 A A 0.0987
23 Q A -0.9441
24 D A -1.2731
25 S A -1.8048
26 D A -2.8205
27 D A -2.6659
28 S A -1.9601
29 D A -1.9850
30 I A 0.1132
31 W A 1.2692
32 Y A 2.2727
33 I A 2.5615
34 I A 1.6114
35 P A 0.0820
36 S A -1.2152
37 Q A -2.6529
38 D A -3.2508
39 K A -2.9253
40 D A -2.7000
41 L A -1.3907
42 L A 0.0000
43 L A -1.0831
44 G A -0.6863
45 Y A 0.0000
46 A A 0.0000
47 T A -0.5997
48 D A -1.1053
49 L A 0.0000
50 K A -1.5162
51 A A -1.6264
52 L A -1.8547
53 G A 0.0000
54 D A -3.2244
55 E A -2.9199
56 L A -1.7009
57 N A -2.2694
58 I A 0.0000
59 P A -1.4304
60 T A -1.9960
61 D A -2.6159
62 T A -1.7271
63 I A 0.0000
64 K A -2.4436
65 D A -2.8951
66 Y A -1.9477
67 I A 0.0000
68 T A -1.7849
69 N A -1.6823
70 A A -0.5709
71 L A 0.0000
72 Q A -1.0760
73 I A 1.1981
74 R A 0.0000
75 G A -0.5962
76 V A 0.0000
77 S A -1.4061
78 Q A -1.9112
79 A A -1.0564
80 L A -1.3084
81 I A 0.0000
82 D A -2.0356
83 S A -1.2737
84 I A 0.0000
85 L A -0.7982
86 A A -0.8843
87 Q A -1.3035
88 V A 0.0000
89 F A -0.3808
90 P A -0.4515
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.0485 4.5319 View CSV PDB
4.5 -0.1198 4.5107 View CSV PDB
5.0 -0.3335 4.4774 View CSV PDB
5.5 -0.5672 4.4372 View CSV PDB
6.0 -0.7955 4.3966 View CSV PDB
6.5 -0.9977 4.362 View CSV PDB
7.0 -1.1629 4.339 View CSV PDB
7.5 -1.294 4.3277 View CSV PDB
8.0 -1.4 4.3233 View CSV PDB
8.5 -1.482 4.3217 View CSV PDB
9.0 -1.5326 4.3208 View CSV PDB