Project name: 433a5fa7404844e

Status: done

Started: 2026-04-15 19:38:32
Chain sequence(s) B: ENVERWQGQYEGLRGQDLGQAVLDAGHSVSTLEKTLPQLLAKLSILENRGVHNASLALSASIGRVRELCAQARGAASKVKV
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)
[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                                          (00:00:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/433a5fa7404844e/tmp/folded.pdb                (00:00:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:21)
Show buried residues
Minimal score value
-3.3203
Maximal score value
1.7101
Average score
-0.7982
Total score value
-64.6575
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 E B -2.8901
2 N B -2.3415
3 V B -0.8685
4 E B -3.0195
5 R B -3.3203
6 W B -1.3517
7 Q B -2.0363
8 G B -2.5724
9 Q B -2.1428
10 Y B -1.7346
11 E B -2.9207
12 G B -2.0054
13 L B -1.1749
14 R B -2.7066
15 G B -2.2701
16 Q B -2.2375
17 D B -1.9771
18 L B -0.0228
19 G B -0.2799
20 Q B -0.8615
21 A B 0.0293
22 V B 1.4290
23 L B 1.0040
24 D B -0.7525
25 A B 0.0011
26 G B 0.1263
27 H B -0.7282
28 S B -0.0634
29 V B 0.5358
30 S B -0.6704
31 T B -0.4830
32 L B 0.0097
33 E B -1.8805
34 K B -2.1302
35 T B -0.6980
36 L B -0.1807
37 P B -0.6186
38 Q B -1.0189
39 L B 0.4629
40 L B 1.5983
41 A B 0.6781
42 K B 0.3591
43 L B 0.9851
44 S B 0.3070
45 I B 0.9852
46 L B -0.1411
47 E B -1.8077
48 N B -1.9242
49 R B -2.1480
50 G B -1.3599
51 V B 0.0267
52 H B -0.9960
53 N B -0.6610
54 A B 0.1486
55 S B 0.7281
56 L B 1.6531
57 A B 1.1212
58 L B 1.7101
59 S B 0.9793
60 A B 0.6418
61 S B 0.1423
62 I B 0.3890
63 G B -1.2168
64 R B -1.8588
65 V B -0.5883
66 R B -2.2385
67 E B -2.6161
68 L B -0.5667
69 C B -1.1381
70 A B -1.7731
71 Q B -1.8653
72 A B -1.5024
73 R B -2.4965
74 G B -1.6970
75 A B -1.2932
76 A B -1.0741
77 S B -1.3269
78 K B -1.5116
79 V B 0.4384
80 K B -0.5329
81 V B 1.1458
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 -0.6374 2.6568 View CSV PDB
4.5 -0.7365 2.6088 View CSV PDB
5.0 -0.8623 2.6113 View CSV PDB
5.5 -0.9894 2.6187 View CSV PDB
6.0 -1.0956 2.6387 View CSV PDB
6.5 -1.1638 2.6824 View CSV PDB
7.0 -1.1872 2.753 View CSV PDB
7.5 -1.1764 2.8415 View CSV PDB
8.0 -1.147 2.938 View CSV PDB
8.5 -1.1077 3.0371 View CSV PDB
9.0 -1.0594 3.1368 View CSV PDB