Project name: b0a238faaf49b0a

Status: done

Started: 2025-10-25 22:22:39
Chain sequence(s) A: VSVSPGQTASITCSGDKLGDKYACWYQQKPGQSPVLVIYQDSKRPSGIPERFSGSNSGNTATLTISGTQAMDEADYYCQAWDSSTVVF
input PDB
Selected Chain(s) A
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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:01:11)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b0a238faaf49b0a/tmp/folded.pdb                (00:01:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:49)
Show buried residues
Minimal score value
-3.1494
Maximal score value
2.7212
Average score
-0.6916
Total score value
-60.8596
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 V A 1.8303
2 S A 0.5487
3 V A 0.2791
4 S A -0.6409
5 P A -1.0166
6 G A -1.4066
7 Q A -1.6502
8 T A -0.9820
9 A A 0.0000
10 S A 0.1324
11 I A 0.6158
12 T A 0.1528
13 C A 0.0463
14 S A -1.2462
15 G A -1.7545
16 D A -3.1494
17 K A -2.6325
18 L A 0.0000
19 G A -2.9648
20 D A -3.0617
21 K A -2.3485
22 Y A -0.9087
23 A A 0.0000
24 C A 0.0000
25 W A 0.0000
26 Y A 0.8140
27 Q A -0.4940
28 Q A -1.4123
29 K A -1.7716
30 P A -1.6597
31 G A -1.3840
32 Q A -1.6911
33 S A -0.8107
34 P A -0.2173
35 V A 1.2137
36 L A 1.1329
37 V A 0.0000
38 I A 0.0000
39 Y A -1.0745
40 Q A -1.8171
41 D A -1.6867
42 S A -1.7460
43 K A -2.6107
44 R A -2.1481
45 P A -0.8387
46 S A -0.7528
47 G A -0.7705
48 I A -0.4339
49 P A -1.1623
50 E A -2.1296
51 R A -1.3285
52 F A 0.0000
53 S A -1.1232
54 G A 0.0000
55 S A -0.9315
56 N A -1.3151
57 S A -1.3781
58 G A -2.1550
59 N A -2.9336
60 T A -1.5090
61 A A 0.0000
62 T A -0.3108
63 L A 0.0000
64 T A -0.2224
65 I A 0.0000
66 S A -1.1610
67 G A -1.1008
68 T A -1.2074
69 Q A -1.2093
70 A A -0.5163
71 M A 0.1108
72 D A 0.0000
73 E A -2.1572
74 A A -1.9326
75 D A -2.1968
76 Y A -0.5844
77 Y A 0.8024
78 C A 0.0000
79 Q A 0.0000
80 A A 0.0000
81 W A 0.5885
82 D A -0.7596
83 S A -0.3788
84 S A -0.0469
85 T A 0.7914
86 V A 2.1731
87 V A 2.0195
88 F A 2.7212
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.2779 5.0783 View CSV PDB
4.5 -0.3484 5.0783 View CSV PDB
5.0 -0.4301 5.0783 View CSV PDB
5.5 -0.5127 5.0783 View CSV PDB
6.0 -0.5866 5.0783 View CSV PDB
6.5 -0.6434 5.0783 View CSV PDB
7.0 -0.6812 5.0783 View CSV PDB
7.5 -0.7052 5.0783 View CSV PDB
8.0 -0.7196 5.0783 View CSV PDB
8.5 -0.7236 5.0782 View CSV PDB
9.0 -0.7148 5.0781 View CSV PDB