Project name: s425

Status: done

Started: 2025-11-07 07:21:47
Chain sequence(s) B: MSLEEKFASLPEEKQEEVERRVEEVVEREVSDPWVTLDEEDEKEHREFERREYRRRALKEIVEELLAE
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.         (00:00:01)
[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                                          (00:03:19)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/36d3de9fec9c7db/tmp/folded.pdb                (00:03:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:34)
Show buried residues
Minimal score value
-5.0822
Maximal score value
0.7339
Average score
-2.3988
Total score value
-163.1169
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 0.2834
2 S B -0.8849
3 L B -2.0216
4 E B -2.6330
5 E B -2.5110
6 K B -1.7544
7 F B -1.7063
8 A B -1.4582
9 S B -1.1692
10 L B 0.0000
11 P B -1.9367
12 E B -3.4921
13 E B -3.6913
14 K B -3.2300
15 Q B -3.4568
16 E B -4.3806
17 E B -3.9218
18 V B 0.0000
19 E B -4.2689
20 R B -4.2988
21 R B -3.1367
22 V B 0.0000
23 E B -3.5832
24 E B -3.6878
25 V B -2.5206
26 V B 0.0000
27 E B -3.9534
28 R B -3.7688
29 E B -2.9141
30 V B 0.0000
31 S B -2.1226
32 D B -2.0043
33 P B -0.4336
34 W B 0.7339
35 V B 0.3662
36 T B -0.2694
37 L B -1.9418
38 D B -3.7229
39 E B -4.7610
40 E B -5.0822
41 D B -4.9536
42 E B -4.1897
43 K B -4.8184
44 E B -4.1367
45 H B -2.5991
46 R B -2.5492
47 E B -2.6136
48 F B -0.8758
49 E B 0.0000
50 R B -3.4168
51 R B -3.6369
52 E B -3.4063
53 Y B -3.0613
54 R B -4.3644
55 R B -4.1821
56 R B -3.3917
57 A B 0.0000
58 L B -3.1968
59 K B -3.7420
60 E B -3.6167
61 I B 0.0000
62 V B 0.0000
63 E B -3.1133
64 E B -3.0387
65 L B 0.0000
66 L B -1.2965
67 A B -1.4167
68 E B -2.1661
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 -1.8909 4.3628 View CSV PDB
4.5 -2.183 4.3108 View CSV PDB
5.0 -2.5777 4.2357 View CSV PDB
5.5 -3.0072 4.1478 View CSV PDB
6.0 -3.4025 4.0549 View CSV PDB
6.5 -3.699 3.9602 View CSV PDB
7.0 -3.8667 3.8652 View CSV PDB
7.5 -3.9362 3.7703 View CSV PDB
8.0 -3.9566 3.6764 View CSV PDB
8.5 -3.9554 3.5859 View CSV PDB
9.0 -3.9405 3.5044 View CSV PDB