Project name: b233b39cb15b67d

Status: done

Started: 2026-04-17 08:00:37
Chain sequence(s) B: VLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKK
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                                          (00:00:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b233b39cb15b67d/tmp/folded.pdb                (00:00:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:06)
Show buried residues
Minimal score value
-3.6282
Maximal score value
3.4202
Average score
0.0614
Total score value
3.748
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
37 V B 2.8244
38 L B 3.4202
39 Y B 3.1922
40 V B 2.5012
41 G B 0.1939
42 S B -0.9481
43 K B -2.3511
44 T B -2.1638
45 K B -2.6417
46 E B -2.7362
47 G B -1.3293
48 V B 0.4196
49 V B 0.9923
50 H B 0.2224
51 G B 0.0980
52 V B 1.4137
53 A B 1.0569
54 T B 1.2534
55 V B 1.1665
56 A B -0.4348
57 E B -2.4107
58 K B -3.3328
59 T B -2.5393
60 K B -3.6282
61 E B -3.2519
62 Q B -1.7985
63 V B 0.6986
64 T B 0.4567
65 N B -0.0115
66 V B 0.9903
67 G B 0.3222
68 G B 0.2961
69 A B 0.8987
70 V B 1.8742
71 V B 2.0391
72 T B 1.1271
73 G B 0.3172
74 V B 1.6749
75 T B 1.0337
76 A B 1.3460
77 V B 1.7677
78 A B 0.2462
79 Q B -1.5464
80 K B -2.2854
81 T B -1.0463
82 V B 0.2895
83 E B -1.2493
84 G B -1.1361
85 A B -0.5594
86 G B -0.7111
87 S B 0.3727
88 I B 2.0539
89 A B 1.6974
90 A B 0.9468
91 A B 1.0513
92 T B 0.8912
93 G B 0.6721
94 F B 1.9927
95 V B 1.3952
96 K B -1.2215
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 0.0331 4.2116 View CSV PDB
4.5 -0.0135 4.2127 View CSV PDB
5.0 -0.0709 4.216 View CSV PDB
5.5 -0.1201 4.2258 View CSV PDB
6.0 -0.1369 4.2522 View CSV PDB
6.5 -0.1013 4.3092 View CSV PDB
7.0 -0.0139 4.4003 View CSV PDB
7.5 0.106 4.5136 View CSV PDB
8.0 0.2401 4.6366 View CSV PDB
8.5 0.3789 4.7628 View CSV PDB
9.0 0.5183 4.8897 View CSV PDB