Project name: 420088f0265ae50

Status: done

Started: 2026-08-15 00:34:24
Chain sequence(s) B: LYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKK
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                                          (00:00:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/420088f0265ae50/tmp/folded.pdb                (00:00:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:02)
Show buried residues
Minimal score value
-3.1921
Maximal score value
2.8048
Average score
0.0012
Total score value
0.0746
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
38 L B 2.2268
39 Y B 2.8048
40 V B 2.4614
41 G B 0.7951
42 S B -0.1394
43 K B -2.0768
44 T B -1.9169
45 K B -3.0076
46 E B -3.1921
47 G B -1.5957
48 V B 0.0016
49 V B 1.7609
50 H B 0.2098
51 G B 0.4586
52 V B 1.6431
53 A B 1.1777
54 T B 1.0520
55 V B 1.1328
56 A B -0.4322
57 E B -2.1902
58 K B -2.7790
59 T B -2.5884
60 K B -3.1212
61 E B -2.9079
62 Q B -1.8232
63 V B 0.0065
64 T B 0.0196
65 N B -0.0343
66 V B 0.8733
67 G B 0.1251
68 G B 0.0889
69 A B 0.8510
70 V B 1.8442
71 V B 2.4892
72 T B 1.1935
73 G B 0.8984
74 V B 2.2300
75 T B 1.1254
76 A B 1.4295
77 V B 1.7549
78 A B 0.0680
79 Q B -1.8567
80 K B -2.6537
81 T B -1.2949
82 V B 0.2813
83 E B -1.4341
84 G B -1.1980
85 A B -0.6311
86 G B -0.7762
87 S B 0.1741
88 I B 2.0259
89 A B 1.5675
90 A B 0.8148
91 A B 0.8365
92 T B 0.5228
93 G B 0.6652
94 F B 2.0634
95 V B 1.3951
96 K B -1.2197
97 K B -2.1248
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 -0.0069 4.2869 View CSV PDB
4.5 -0.0479 4.2878 View CSV PDB
5.0 -0.1044 4.2906 View CSV PDB
5.5 -0.1579 4.2991 View CSV PDB
6.0 -0.1832 4.3219 View CSV PDB
6.5 -0.1594 4.372 View CSV PDB
7.0 -0.0818 4.4537 View CSV PDB
7.5 0.0341 4.5564 View CSV PDB
8.0 0.1686 4.6685 View CSV PDB
8.5 0.3099 4.7839 View CSV PDB
9.0 0.4525 4.8999 View CSV PDB