Project name: 1945

Status: done

Started: 2026-05-08 08:44:22
Chain sequence(s) A: AADAALLAEFEATTNEFIAYLKAKGVVTSDLQEVTPAGIALAKKLIALNAQLDTLTDPALLAQKQQIIDAFYAELDKIYP
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]                                                (00:00:10)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:10)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:10)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:10)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:10)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:10)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/565cccfffda30dd/tmp/folded.pdb                (00:01:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:51)
Show buried residues
Minimal score value
-2.6242
Maximal score value
1.553
Average score
-0.6918
Total score value
-55.3472
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 -0.1026
2 A A -0.1791
3 D A -0.8988
4 A A -0.3703
5 A A -0.4166
6 L A -0.6813
7 L A 0.0000
8 A A -0.9314
9 E A -1.5965
10 F A 0.0000
11 E A -1.9211
12 A A -1.6406
13 T A 0.0000
14 T A 0.0000
15 N A -2.3153
16 E A -2.4154
17 F A -1.0447
18 I A -0.9226
19 A A -1.3644
20 Y A -0.8945
21 L A -0.7318
22 K A -1.7766
23 A A -0.7623
24 K A -0.9192
25 G A 0.0484
26 V A 1.5530
27 V A 0.6319
28 T A 0.1520
29 S A -0.7522
30 D A -1.5905
31 L A -0.1409
32 Q A -1.3629
33 E A -1.4558
34 V A 0.9291
35 T A 0.3136
36 P A 0.3028
37 A A 0.5831
38 G A 0.0000
39 I A 0.7442
40 A A 0.1219
41 L A -0.2952
42 A A 0.0524
43 K A -1.0972
44 K A -0.8330
45 L A 0.0000
46 I A 0.9352
47 A A -0.2098
48 L A 0.0000
49 N A -0.6702
50 A A -0.7360
51 Q A -1.3850
52 L A 0.0000
53 D A -2.0672
54 T A -1.2375
55 L A -0.9240
56 T A -0.7327
57 D A -1.1456
58 P A -0.5795
59 A A -0.3858
60 L A -0.5191
61 L A -0.5392
62 A A -0.7731
63 Q A -1.3784
64 K A -1.5513
65 Q A -1.9015
66 Q A -2.2663
67 I A 0.0000
68 I A -0.9726
69 D A -1.4686
70 A A -0.9565
71 F A -0.4209
72 Y A 0.3194
73 A A -0.7851
74 E A -1.5572
75 L A -1.0584
76 D A -2.2025
77 K A -2.6242
78 I A 0.0000
79 Y A -0.5530
80 P A -1.0202
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 0.3305 3.0109 View CSV PDB
4.5 0.2122 2.9794 View CSV PDB
5.0 0.07 2.9373 View CSV PDB
5.5 -0.0741 2.8917 View CSV PDB
6.0 -0.1975 2.8495 View CSV PDB
6.5 -0.2829 2.8178 View CSV PDB
7.0 -0.328 2.8 View CSV PDB
7.5 -0.3439 2.7926 View CSV PDB
8.0 -0.3416 2.7899 View CSV PDB
8.5 -0.3224 2.8419 View CSV PDB
9.0 -0.2816 3.1024 View CSV PDB