Project name: 913679a0b2f1a9

Status: done

Started: 2026-04-17 08:29:18
Chain sequence(s) F: KKGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQ
input PDB
Selected Chain(s) F
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 F 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/913679a0b2f1a9/tmp/folded.pdb                 (00:00:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:59)
Show buried residues
Minimal score value
-3.5223
Maximal score value
2.7056
Average score
0.0106
Total score value
0.5835
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
45 K F -2.6225
46 K F -2.3574
47 G F -0.1066
48 V F 1.7721
49 V F 2.4095
50 H F 0.4252
51 G F 0.9146
52 V F 1.9512
53 A F 1.4921
54 T F 1.2965
55 V F 1.5570
56 A F -0.7045
57 E F -2.4771
58 K F -3.1914
59 T F -2.8444
60 K F -3.4768
61 E F -3.1124
62 Q F -1.5017
63 V F 0.7623
64 T F 0.8807
65 N F 0.7528
66 V F 1.4801
67 G F 0.0936
68 G F 0.1024
69 A F 1.2981
70 V F 2.4283
71 V F 2.7056
72 T F 1.2059
73 G F 1.0172
74 V F 1.7583
75 T F 1.3060
76 A F 1.1209
77 V F 1.5223
78 A F -0.0104
79 Q F -1.2381
80 K F -1.9191
81 T F -0.7701
82 V F 0.3532
83 E F -1.0951
84 G F -0.9284
85 A F -0.4843
86 G F -0.3343
87 S F 0.3885
88 I F 1.9879
89 A F 0.9007
90 A F 0.8641
91 A F 1.1788
92 T F 0.5023
93 G F 1.1016
94 F F 1.9414
95 V F 1.1550
96 K F -1.6838
97 K F -3.2576
98 D F -3.5223
99 Q F -2.4044
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 0.0122 3.7571 View CSV PDB
4.5 -0.0361 3.7585 View CSV PDB
5.0 -0.0974 3.7626 View CSV PDB
5.5 -0.1511 3.7747 View CSV PDB
6.0 -0.1714 3.8052 View CSV PDB
6.5 -0.1399 3.8652 View CSV PDB
7.0 -0.0606 3.9528 View CSV PDB
7.5 0.0471 4.0559 View CSV PDB
8.0 0.1671 4.1651 View CSV PDB
8.5 0.2917 4.2762 View CSV PDB
9.0 0.4187 4.3874 View CSV PDB