Project name: 77e3d05531d52a4

Status: done

Started: 2026-07-23 07:49:12
Chain sequence(s) B: SSQQIYGVKYGNVTFHVPSNQPLKEVLWKKQKDKVAELENSEFRAFSSFKNRVYLDTKSGSLTIYNLTSSDEDEYEMESPNITDSMKFFLYVGES
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with B chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:01:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/77e3d05531d52a4/tmp/folded.pdb                (00:01:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:57)
Show buried residues
Minimal score value
-3.8017
Maximal score value
1.1071
Average score
-1.0507
Total score value
-99.8173
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 S B -1.0400
2 S B -1.4320
3 Q B -1.8236
4 Q B -1.3456
5 I B 0.0611
6 Y B 1.1071
7 G B 0.4390
8 V B 0.2843
9 K B -0.5358
10 Y B 0.3485
11 G B -0.1722
12 N B -0.9705
13 V B 0.0000
14 T B -0.2631
15 F B 0.0000
16 H B -1.2653
17 V B 0.0000
18 P B -0.7845
19 S B -1.3673
20 N B -2.2635
21 Q B -2.6675
22 P B -2.6293
23 L B -2.3001
24 K B -3.8017
25 E B -3.3533
26 V B 0.0000
27 L B -1.1300
28 W B 0.0000
29 K B -2.7793
30 K B -2.8588
31 Q B -3.2123
32 K B -3.5148
33 D B -3.5025
34 K B -2.6423
35 V B 0.0000
36 A B 0.0000
37 E B 0.0000
38 L B 0.0000
39 E B -3.6760
40 N B -3.2410
41 S B -2.8114
42 E B -2.8566
43 F B -0.8399
44 R B -1.7699
45 A B -0.9683
46 F B -1.0552
47 S B -1.1315
48 S B -0.9482
49 F B 0.0000
50 K B -2.3817
51 N B -1.9322
52 R B -1.2210
53 V B -0.1002
54 Y B 1.0986
55 L B 0.0000
56 D B -0.9122
57 T B -1.3822
58 K B -2.7487
59 S B -2.0327
60 G B 0.0000
61 S B 0.0000
62 L B 0.0000
63 T B 0.1852
64 I B 0.0000
65 Y B -0.2255
66 N B -0.7657
67 L B 0.0000
68 T B -0.4065
69 S B -0.7932
70 S B -0.7131
71 D B 0.0000
72 E B -1.1465
73 D B -1.3663
74 E B -2.0479
75 Y B 0.0000
76 E B -2.0748
77 M B 0.0000
78 E B -1.7746
79 S B 0.0000
80 P B -1.1267
81 N B -1.5472
82 I B 0.1885
83 T B -0.5659
84 D B -1.7530
85 S B -1.2998
86 M B -1.1755
87 K B -1.8926
88 F B 0.0000
89 F B -0.9259
90 L B 0.0000
91 Y B 0.1063
92 V B 0.0000
93 G B -0.2123
94 E B -1.4447
95 S B -0.7140
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 -1.0001 2.5107 View CSV PDB
4.5 -1.0824 2.3661 View CSV PDB
5.0 -1.1849 2.1961 View CSV PDB
5.5 -1.2838 2.0203 View CSV PDB
6.0 -1.354 1.853 View CSV PDB
6.5 -1.3771 1.7025 View CSV PDB
7.0 -1.3528 1.5672 View CSV PDB
7.5 -1.297 1.4408 View CSV PDB
8.0 -1.2258 1.3407 View CSV PDB
8.5 -1.1462 1.3792 View CSV PDB
9.0 -1.0595 1.4233 View CSV PDB