Project name: 22a2a80162521d3

Status: done

Started: 2026-07-27 04:22:58
Chain sequence(s) B: MSLEEVLEKMDTLSLEEMLALAKEYLREHADLPPEELLALFDALVAKLLEHAEREGYSREEVDAALSELVRAAREVLAAN
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with B chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/22a2a80162521d3/tmp/folded.pdb                (00:05:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:05)
Show buried residues
Minimal score value
-4.2001
Maximal score value
0.1007
Average score
-1.6611
Total score value
-132.8914
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 0.1007
2 S B -0.6587
3 L B -1.0410
4 E B -2.7644
5 E B -2.8650
6 V B 0.0000
7 L B -2.2779
8 E B -3.7363
9 K B -2.8664
10 M B 0.0000
11 D B -3.1909
12 T B -1.6237
13 L B -1.4540
14 S B -1.5208
15 L B 0.0000
16 E B -2.6025
17 E B -2.3193
18 M B 0.0000
19 L B -1.3299
20 A B -1.5677
21 L B -1.4320
22 A B 0.0000
23 K B -2.3351
24 E B -3.0819
25 Y B 0.0000
26 L B 0.0000
27 R B -3.9696
28 E B -3.4913
29 H B -2.5901
30 A B -2.4482
31 D B -2.6726
32 L B -1.6166
33 P B -1.6709
34 P B -1.6957
35 E B -2.3242
36 E B -2.5111
37 L B 0.0000
38 L B -0.4805
39 A B -1.0067
40 L B 0.0000
41 F B -0.4829
42 D B -1.4371
43 A B -0.6000
44 L B 0.0000
45 V B -0.2310
46 A B -0.5818
47 K B -1.3721
48 L B 0.0000
49 L B -1.3097
50 E B -2.8579
51 H B 0.0000
52 A B 0.0000
53 E B -3.9601
54 R B -4.2001
55 E B -3.7610
56 G B -2.6293
57 Y B -2.2117
58 S B -2.6939
59 R B -3.8496
60 E B -3.8734
61 E B -3.4133
62 V B -2.9352
63 D B -3.2617
64 A B -2.0803
65 A B 0.0000
66 L B -0.8864
67 S B -0.9979
68 E B -1.6813
69 L B 0.0000
70 V B -1.0027
71 R B -2.8730
72 A B 0.0000
73 A B 0.0000
74 R B -3.0856
75 E B -3.3345
76 V B 0.0000
77 L B -1.7191
78 A B -1.2778
79 A B -1.5378
80 N B -1.7089
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 -0.8689 2.5533 View CSV PDB
4.5 -1.0835 2.278 View CSV PDB
5.0 -1.3777 1.9145 View CSV PDB
5.5 -1.7078 1.5192 View CSV PDB
6.0 -2.0278 1.1597 View CSV PDB
6.5 -2.2947 0.8739 View CSV PDB
7.0 -2.4811 0.6668 View CSV PDB
7.5 -2.5962 0.5334 View CSV PDB
8.0 -2.6699 0.4543 View CSV PDB
8.5 -2.7205 0.3949 View CSV PDB
9.0 -2.75 0.3522 View CSV PDB