Project name: 9203ef47170aa35

Status: done

Started: 2025-05-17 14:48:20
Chain sequence(s) C: SELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVACNNFFWENS
input PDB
Selected Chain(s) C
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 C chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (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                                          (00:01:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9203ef47170aa35/tmp/folded.pdb                (00:01:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:25)
Show buried residues
Minimal score value
-4.1479
Maximal score value
2.3218
Average score
-1.0135
Total score value
-90.1975
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
3 S C -1.2516
4 E C -1.9107
5 L C -0.4691
6 E C -2.1074
7 T C -1.5531
8 A C -0.9036
9 M C -0.7248
10 E C -1.9627
11 T C -0.7351
12 L C 0.2801
13 I C 0.0853
14 N C -1.0980
15 V C -0.4872
16 F C 0.0000
17 H C -0.8132
18 A C -0.7233
19 H C -1.5243
20 S C 0.0000
21 G C -2.4949
22 K C -3.3973
23 E C -3.4694
24 G C -2.7172
25 D C -3.1723
26 K C -3.0364
27 Y C -0.7769
28 K C -1.7694
29 L C 0.0000
30 S C -2.7885
31 K C -2.7391
32 K C -3.0802
33 E C 0.0000
34 L C 0.0000
35 K C -2.3026
36 E C -2.0143
37 L C 0.0000
38 L C 0.0000
39 Q C -1.7717
40 T C -1.6618
41 E C -1.8930
42 L C -0.7042
43 S C -0.7407
44 G C -0.6115
45 F C 0.2975
46 L C -0.5372
47 D C -1.4706
48 A C -0.6822
52 V C 0.3864
53 D C -1.7303
54 A C -1.6065
55 V C 0.0000
56 D C -3.2600
57 K C -3.3913
58 V C -2.5216
59 M C -2.9930
60 K C -4.1479
61 E C -3.6130
62 L C 0.0000
63 D C -3.4499
64 E C -3.9010
65 N C -3.0793
66 G C -3.3291
67 D C -3.2739
68 G C -2.7516
69 E C -2.4940
70 V C 0.0000
71 D C -1.2997
72 F C 0.4229
73 Q C -0.7630
74 E C 0.0000
75 Y C 0.0000
76 V C 1.0564
77 V C 1.3984
78 L C 0.8413
79 V C 1.1673
80 A C 1.3186
81 A C 1.2598
82 L C 1.3800
83 T C 0.8547
84 V C 1.7229
85 A C 1.2515
86 C C 1.5875
87 N C 0.8714
88 N C 0.2382
89 F C 2.3218
90 F C 2.2929
91 W C 0.8807
92 E C -1.4441
93 N C -1.9157
94 S C -1.0527
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 -0.2144 7.3232 View CSV PDB
4.5 -0.3536 7.2513 View CSV PDB
5.0 -0.5278 7.1491 View CSV PDB
5.5 -0.7071 7.034 View CSV PDB
6.0 -0.8599 6.9235 View CSV PDB
6.5 -0.9584 6.836 View CSV PDB
7.0 -0.9934 6.7836 View CSV PDB
7.5 -0.9808 6.7602 View CSV PDB
8.0 -0.9408 6.7517 View CSV PDB
8.5 -0.8824 6.7489 View CSV PDB
9.0 -0.8062 6.748 View CSV PDB