Project name: 6212ee1f61aa1e9

Status: done

Started: 2025-11-08 03:23:48
Chain sequence(s) B: MSLDELFASLPEEQQERVRREVAAVVEAEVSDPWVTLDEEDAAEHRAFEAREYERRARKEIVERLLAE
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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6212ee1f61aa1e9/tmp/folded.pdb                (00:02:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:06)
Show buried residues
Minimal score value
-4.7288
Maximal score value
0.7769
Average score
-2.2227
Total score value
-151.1441
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 0.4324
2 S B -0.7709
3 L B -1.8652
4 D B -2.6573
5 E B -2.3356
6 L B -1.3022
7 F B 0.0000
8 A B -1.3801
9 S B -0.9683
10 L B 0.0000
11 P B -1.7658
12 E B -3.4515
13 E B -3.6936
14 Q B -3.1504
15 Q B -3.2976
16 E B -4.5159
17 R B -4.7288
18 V B 0.0000
19 R B -4.1420
20 R B -4.3076
21 E B -3.7972
22 V B 0.0000
23 A B -2.2736
24 A B -1.8431
25 V B -1.3270
26 V B -2.4426
27 E B -2.3529
28 A B -1.5706
29 E B -2.2201
30 V B -1.6383
31 S B -1.6574
32 D B -1.8850
33 P B -0.4343
34 W B 0.7769
35 V B 0.5176
36 T B -0.1373
37 L B -1.5086
38 D B -3.3729
39 E B -4.2097
40 E B -4.4415
41 D B -4.3712
42 A B 0.0000
43 A B -2.8011
44 E B -2.9887
45 H B -1.8913
46 R B -1.9004
47 A B -1.1297
48 F B -0.0758
49 E B -1.7392
50 A B -2.4775
51 R B -3.0207
52 E B -3.0911
53 Y B -2.9123
54 E B -4.1370
55 R B -4.1817
56 R B -3.9658
57 A B -3.1814
58 R B -3.6946
59 K B -3.8263
60 E B -3.8137
61 I B -3.0014
62 V B 0.0000
63 E B -3.3512
64 R B -3.3881
65 L B -1.8543
66 L B -0.8477
67 A B -1.5446
68 E B -2.2393
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 likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.595 4.4655 View CSV PDB
4.5 -1.8779 4.3673 View CSV PDB
5.0 -2.2583 4.2475 View CSV PDB
5.5 -2.68 4.1147 View CSV PDB
6.0 -3.0865 3.9778 View CSV PDB
6.5 -3.4235 3.844 View CSV PDB
7.0 -3.656 3.7204 View CSV PDB
7.5 -3.7981 3.6113 View CSV PDB
8.0 -3.8885 3.5167 View CSV PDB
8.5 -3.9506 3.4393 View CSV PDB
9.0 -3.9882 3.3869 View CSV PDB