Project name: ea901e5bbb77bce

Status: done

Started: 2026-07-27 03:48:13
Chain sequence(s) B: MSGLERNAAAALAGQRESLETIEAAAAAGLLSPERARALLDRLLESLDELAERVEAELEDEAARARFLAELDRIRERAEKLRAEL
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with B chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ea901e5bbb77bce/tmp/folded.pdb                (00:05:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:43)
Show buried residues
Minimal score value
-4.9005
Maximal score value
1.4286
Average score
-1.8111
Total score value
-153.9444
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 M B 0.3075
2 S B -0.4135
3 G B -1.0548
4 L B -1.2218
5 E B -1.8072
6 R B -2.3453
7 N B -2.0885
8 A B 0.0000
9 A B -0.9461
10 A B -0.9040
11 A B -0.9406
12 L B 0.0000
13 A B -1.0570
14 G B -1.2860
15 Q B 0.0000
16 R B -2.7488
17 E B -2.9182
18 S B -1.7694
19 L B 0.0000
20 E B -2.5916
21 T B -1.4567
22 I B -0.7576
23 E B -1.3741
24 A B -0.3586
25 A B 0.2066
26 A B -0.1467
27 A B 0.1607
28 A B 0.3341
29 G B 0.2994
30 L B 1.4286
31 L B -0.1183
32 S B -1.0582
33 P B -1.7634
34 E B -2.8927
35 R B -2.8558
36 A B 0.0000
37 R B -2.4627
38 A B -1.9286
39 L B -1.5398
40 L B 0.0000
41 D B -2.5923
42 R B -2.7745
43 L B 0.0000
44 L B 0.0000
45 E B -3.6242
46 S B -2.7878
47 L B 0.0000
48 D B -3.8929
49 E B -4.2078
50 L B -2.8829
51 A B -3.3371
52 E B -4.4494
53 R B -4.3313
54 V B 0.0000
55 E B -4.2703
56 A B -3.0289
57 E B -3.3982
58 L B 0.0000
59 E B -3.6948
60 D B -3.5418
61 E B -3.5556
62 A B -2.0608
63 A B -1.9612
64 R B -2.9948
65 A B -1.9175
66 R B -2.3164
67 F B -1.6916
68 L B -1.6994
69 A B -1.7950
70 E B -2.3054
71 L B 0.0000
72 D B -3.8895
73 R B -3.9725
74 I B 0.0000
75 R B -4.2406
76 E B -4.9005
77 R B -4.5775
78 A B 0.0000
79 E B -4.2199
80 K B -4.0713
81 L B 0.0000
82 R B -2.9651
83 A B -2.2015
84 E B -2.4608
85 L B -1.2642
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 -1.5143 2.5064 View CSV PDB
4.5 -1.69 2.5064 View CSV PDB
5.0 -1.9351 2.5064 View CSV PDB
5.5 -2.2144 2.5064 View CSV PDB
6.0 -2.4872 2.5064 View CSV PDB
6.5 -2.7157 2.5064 View CSV PDB
7.0 -2.874 2.5064 View CSV PDB
7.5 -2.9666 2.5064 View CSV PDB
8.0 -3.0187 2.5064 View CSV PDB
8.5 -3.0486 2.5064 View CSV PDB
9.0 -3.0616 2.5064 View CSV PDB