Project name: 279

Status: done

Started: 2026-05-09 17:35:29
Chain sequence(s) A: AAAADAALDQIADAISDALQEVFPVPADAVEQPVSALGFEFIDELDAVYQDAKAKINAAVAEGKQDEIPAIVADALAKIDALKQKYLAKV
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                                          (00:01:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e106e59e70a1c81/tmp/folded.pdb                (00:01:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:56)
Show buried residues
Minimal score value
-3.2736
Maximal score value
1.6107
Average score
-1.2481
Total score value
-112.3331
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 -0.5037
2 A A -0.4610
3 A A -0.7014
4 A A -1.4476
5 D A -2.4261
6 A A -1.5466
7 A A 0.0000
8 L A -1.9204
9 D A -2.9899
10 Q A -2.3703
11 I A 0.0000
12 A A -1.9501
13 D A -2.9296
14 A A -2.1129
15 I A -1.7694
16 S A -1.9386
17 D A -3.2204
18 A A 0.0000
19 L A -1.3526
20 Q A -2.4060
21 E A -2.7494
22 V A 0.0000
23 F A -0.1063
24 P A -0.8406
25 V A -0.4991
26 P A -0.4689
27 A A -0.5755
28 D A -1.6228
29 A A -0.7522
30 V A 0.1593
31 E A -1.5205
32 Q A -1.3572
33 P A -0.0777
34 V A 1.6107
35 S A 0.9910
36 A A 0.8447
37 L A 0.6212
38 G A 0.0000
39 F A 1.1942
40 E A -1.4559
41 F A 0.0000
42 I A -0.3943
43 D A -2.3021
44 E A -2.2018
45 L A 0.0000
46 D A -2.2741
47 A A -1.7744
48 V A 0.0000
49 Y A -1.5493
50 Q A -1.8624
51 D A -2.3054
52 A A 0.0000
53 K A -2.0751
54 A A -1.8594
55 K A -2.2519
56 I A 0.0000
57 N A -2.3092
58 A A -1.7439
59 A A 0.0000
60 V A -1.7638
61 A A -1.4933
62 E A -2.5150
63 G A -2.4821
64 K A -3.2736
65 Q A -3.1579
66 D A -3.2641
67 E A -2.9482
68 I A 0.0000
69 P A -1.2452
70 A A -1.0101
71 I A -1.2944
72 V A -0.8028
73 A A -0.7207
74 D A -1.9876
75 A A 0.0000
76 L A -0.9348
77 A A -1.5344
78 K A -2.2439
79 I A 0.0000
80 D A -2.9214
81 A A -1.9526
82 L A -1.8100
83 K A -2.7485
84 Q A -2.6672
85 K A -2.3885
86 Y A 0.0000
87 L A -0.5777
88 A A -0.8096
89 K A -1.1662
90 V A 0.9354
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 0.2175 4.6622 View CSV PDB
4.5 0.0279 4.3803 View CSV PDB
5.0 -0.2017 4.0336 View CSV PDB
5.5 -0.4422 3.671 View CSV PDB
6.0 -0.6659 3.3354 View CSV PDB
6.5 -0.8517 3.0656 View CSV PDB
7.0 -0.995 2.8707 View CSV PDB
7.5 -1.1054 2.7249 View CSV PDB
8.0 -1.1927 2.6975 View CSV PDB
8.5 -1.2547 2.6942 View CSV PDB
9.0 -1.2776 2.6931 View CSV PDB