Project name: 500ce896eb88a3b

Status: done

Started: 2026-07-29 11:09:21
Chain sequence(s) B: SDLEAFLSKVAKELREKGYDTELIKTEDESRLLIRSDKPLEEVMKEVSEAIEEAGGKVLSVTLHSPTRGSITVAIPTEDGSIVTRTFYLEKEE
input PDB
Selected Chain(s) B
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 B chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:01:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/500ce896eb88a3b/tmp/folded.pdb                (00:01:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:19)
Show buried residues
Minimal score value
-4.6214
Maximal score value
1.2845
Average score
-1.4162
Total score value
-131.7085
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 S B -0.6237
2 D B -1.1238
3 L B -0.5498
4 E B -1.3625
5 A B -0.8600
6 F B 0.0000
7 L B 0.0000
8 S B -1.6677
9 K B -2.8675
10 V B 0.0000
11 A B 0.0000
12 K B -4.2999
13 E B -3.8332
14 L B 0.0000
15 R B -4.6214
16 E B -3.9553
17 K B -2.8902
18 G B -2.6164
19 Y B -3.2742
20 D B -3.6334
21 T B 0.0000
22 E B -2.5615
23 L B -0.8413
24 I B -0.8844
25 K B -2.7977
26 T B -2.7141
27 E B -3.3707
28 D B -3.6215
29 E B -3.1747
30 S B -2.2812
31 R B -1.7999
32 L B -0.9697
33 L B -1.3211
34 I B -1.9890
35 R B -3.1951
36 S B -2.5146
37 D B -2.7598
38 K B -2.5632
39 P B -1.9993
40 L B 0.0000
41 E B -2.3520
42 E B -2.9934
43 V B 0.0000
44 M B 0.0000
45 K B -2.6077
46 E B -2.0246
47 V B 0.0000
48 S B -1.8526
49 E B -2.7418
50 A B 0.0000
51 I B 0.0000
52 E B -3.2136
53 E B -3.6002
54 A B 0.0000
55 G B -2.1107
56 G B -1.7171
57 K B -2.0961
58 V B -0.5677
59 L B 0.6572
60 S B 0.7145
61 V B 1.2173
62 T B 0.6629
63 L B 0.3995
64 H B -0.8585
65 S B -1.1073
66 P B -1.3703
67 T B -2.5410
68 R B -2.5900
69 G B 0.0000
70 S B 0.0000
71 I B 0.0000
72 T B 0.4566
73 V B 0.0000
74 A B -0.1013
75 I B 0.0000
76 P B -0.4747
77 T B -1.2698
78 E B -2.7905
79 D B -2.7025
80 G B -1.5196
81 S B -0.2473
82 I B 1.2845
83 V B 1.1460
84 T B 0.3814
85 R B 0.2823
86 T B 0.4853
87 F B 0.7553
88 Y B 0.7733
89 L B -0.8872
90 E B -3.3796
91 K B -4.2295
92 E B -4.1457
93 E B -3.2945
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 -1.2956 2.7068 View CSV PDB
4.5 -1.4388 2.6285 View CSV PDB
5.0 -1.6287 2.5337 View CSV PDB
5.5 -1.8344 2.4288 View CSV PDB
6.0 -2.0171 2.3271 View CSV PDB
6.5 -2.1424 2.2434 View CSV PDB
7.0 -2.1944 2.1895 View CSV PDB
7.5 -2.1847 2.1693 View CSV PDB
8.0 -2.1365 2.1798 View CSV PDB
8.5 -2.0654 2.2124 View CSV PDB
9.0 -1.9784 2.2565 View CSV PDB