Project name: 23d2c0a1990a0dd

Status: done

Started: 2025-11-08 02:17:04
Chain sequence(s) B: MRPLSPAEVRKRVPKEFVEELRKMKEKIKEYEAMTIYTTEEGMEYERLEEEYRRRIEEFAREKGLTLANIEAAVNA
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]                                                (00:00:12)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:12)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with B chain(s) selected             (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:12)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:12)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/23d2c0a1990a0dd/tmp/folded.pdb                (00:03:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:21)
Show buried residues
Minimal score value
-4.5756
Maximal score value
2.4933
Average score
-1.9193
Total score value
-145.8687
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 M B 0.0922
2 R B -1.4281
3 P B -0.7905
4 L B -0.9375
5 S B -0.8964
6 P B -1.5071
7 A B -1.5036
8 E B -2.2179
9 V B 0.0000
10 R B -3.7298
11 K B -3.8377
12 R B -3.4805
13 V B 0.0000
14 P B -2.4818
15 K B -3.5625
16 E B -3.1037
17 F B -1.7892
18 V B 0.0000
19 E B -3.1207
20 E B -3.1729
21 L B 0.0000
22 R B -3.4422
23 K B -3.6859
24 M B -3.1583
25 K B -3.7331
26 E B -4.4395
27 K B -4.1478
28 I B -3.8143
29 K B -3.9898
30 E B -3.8530
31 Y B 0.0000
32 E B -2.6412
33 A B -1.4252
34 M B 0.0973
35 T B 1.1020
36 I B 2.4933
37 Y B 1.7357
38 T B 0.1079
39 T B -0.9411
40 E B -2.0400
41 E B -1.4784
42 G B -1.3464
43 M B -2.0124
44 E B -3.0143
45 Y B -3.1225
46 E B -3.5711
47 R B -3.8578
48 L B -3.1578
49 E B -3.8685
50 E B -4.5756
51 E B -3.7021
52 Y B -3.5083
53 R B -3.7614
54 R B -3.9481
55 R B -3.0257
56 I B 0.0000
57 E B -3.0733
58 E B -3.3057
59 F B 0.0000
60 A B 0.0000
61 R B -3.4550
62 E B -3.4885
63 K B -2.6870
64 G B -1.9732
65 L B 0.0000
66 T B -0.3376
67 L B 0.0281
68 A B 0.1913
69 N B 0.0000
70 I B 0.0000
71 E B -1.1913
72 A B -1.0718
73 A B -1.5722
74 V B 0.0000
75 N B -1.7130
76 A B -1.0262
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 -2.0232 3.8232 View CSV PDB
4.5 -2.1911 3.7951 View CSV PDB
5.0 -2.422 3.7487 View CSV PDB
5.5 -2.6692 3.6895 View CSV PDB
6.0 -2.8786 3.6273 View CSV PDB
6.5 -3.002 3.5718 View CSV PDB
7.0 -3.0209 3.5319 View CSV PDB
7.5 -2.9605 3.5102 View CSV PDB
8.0 -2.8596 3.501 View CSV PDB
8.5 -2.7433 3.4975 View CSV PDB
9.0 -2.6231 3.4952 View CSV PDB