Project name: 277

Status: done

Started: 2026-05-09 17:34:34
Chain sequence(s) A: ASPFAILDDLGTYLQSKGLSAAEVDEVITAACNLITPAPPAGAAGTVSVAAAEQAAALAKQAVAQLEAENQPITAASIIARMKTLKAQAA
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 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                                          (00:00:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/77b25ea4a73f188/tmp/folded.pdb                (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:03)
Show buried residues
Minimal score value
-2.9385
Maximal score value
1.969
Average score
-0.705
Total score value
-63.4482
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 0.3064
2 S A 0.6697
3 P A 0.9389
4 F A 1.7072
5 A A 0.2639
6 I A -0.3329
7 L A -0.3150
8 D A -1.3778
9 D A -2.0381
10 L A 0.0000
11 G A 0.0000
12 T A -1.4017
13 Y A -1.2127
14 L A 0.0000
15 Q A -1.8597
16 S A -1.2070
17 K A -1.5045
18 G A -1.2825
19 L A 0.0000
20 S A -1.2576
21 A A -1.1873
22 A A -1.3143
23 E A -1.9724
24 V A 0.0000
25 D A -2.7637
26 E A -2.7638
27 V A 0.0000
28 I A -1.1004
29 T A -1.1764
30 A A -0.9509
31 A A 0.0000
32 C A -0.0740
33 N A -0.5801
34 L A -0.5123
35 I A -0.1911
36 T A -0.0075
37 P A -0.5121
38 A A -0.4076
39 P A -0.5653
40 P A -0.4670
41 A A -0.3447
42 G A -0.5466
43 A A -0.3684
44 A A -0.1246
45 G A -0.1953
46 T A 0.5199
47 V A 1.9690
48 S A 1.0855
49 V A 0.8010
50 A A -0.1711
51 A A -0.1856
52 A A 0.0000
53 E A -1.8707
54 Q A -1.6070
55 A A 0.0000
56 A A 0.0000
57 A A -1.3091
58 L A 0.0000
59 A A 0.0000
60 K A -1.4497
61 Q A -1.4487
62 A A 0.0000
63 V A 0.0000
64 A A -1.4630
65 Q A -1.8158
66 L A 0.0000
67 E A -2.9200
68 A A -2.0288
69 E A -2.8102
70 N A -2.9385
71 Q A -2.4042
72 P A -1.2845
73 I A -0.7303
74 T A -0.2891
75 A A 0.0000
76 A A -0.2168
77 S A -0.0873
78 I A 0.0000
79 I A -0.4015
80 A A -0.5626
81 R A -0.9191
82 M A 0.0000
83 K A -2.0194
84 T A -1.3797
85 L A -1.3763
86 K A -1.7026
87 A A -1.3645
88 Q A -1.6046
89 A A -0.9340
90 A A -0.4997
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 0.2841 4.9121 View CSV PDB
4.5 0.2123 4.8123 View CSV PDB
5.0 0.1196 4.6795 View CSV PDB
5.5 0.024 4.5307 View CSV PDB
6.0 -0.0583 4.376 View CSV PDB
6.5 -0.1175 4.2193 View CSV PDB
7.0 -0.1509 4.0622 View CSV PDB
7.5 -0.1644 3.9058 View CSV PDB
8.0 -0.1664 3.752 View CSV PDB
8.5 -0.1616 3.6059 View CSV PDB
9.0 -0.1497 3.4796 View CSV PDB