Project name: SGSAE_noCa

Status: done

Started: 2026-07-15 07:54:58
Chain sequence(s) B: SKEEIEKGAIEASINAMKQLISEATDPKVKAVLKEAEEKLKKAKSIDEVIKVLEEAAKKMKKSGAESSDAEAKAEAESVAKTIEKVIESLKKLKKELEEK
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 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                                          (00:07:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1040fec37d5f17a/tmp/folded.pdb                (00:07:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:38)
Show buried residues
Minimal score value
-4.292
Maximal score value
0.0
Average score
-2.0872
Total score value
-208.7188
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 -2.0266
2 K B -3.3114
3 E B -3.7296
4 E B -3.5095
5 I B -1.9540
6 E B -3.1136
7 K B -3.8242
8 G B -2.3430
9 A B 0.0000
10 I B 0.0000
11 E B -2.5682
12 A B -1.5793
13 S B 0.0000
14 I B -2.3088
15 N B -2.2817
16 A B -1.4469
17 M B 0.0000
18 K B -2.6924
19 Q B -2.4571
20 L B -1.7481
21 I B -1.8410
22 S B -1.7636
23 E B -2.3770
24 A B 0.0000
25 T B -1.3029
26 D B -1.7030
27 P B -1.3977
28 K B -2.2841
29 V B 0.0000
30 K B -2.0417
31 A B -1.6323
32 V B 0.0000
33 L B 0.0000
34 K B -2.7927
35 E B -2.6453
36 A B 0.0000
37 E B -3.0993
38 E B -3.9049
39 K B -3.4257
40 L B 0.0000
41 K B -3.9065
42 K B -3.7017
43 A B -3.3671
44 K B -2.9994
45 S B -2.1999
46 I B 0.0000
47 D B -1.9213
48 E B -2.3001
49 V B 0.0000
50 I B -2.2052
51 K B -2.8414
52 V B -2.3652
53 L B 0.0000
54 E B -3.5370
55 E B -3.1698
56 A B 0.0000
57 A B 0.0000
58 K B -3.4730
59 K B -2.9631
60 M B 0.0000
61 K B -3.2577
62 K B -3.3907
63 S B -2.7026
64 G B 0.0000
65 A B -2.0500
66 E B -2.7500
67 S B -2.3176
68 S B -1.8524
69 D B -2.8213
70 A B -1.9745
71 E B -2.8033
72 A B -2.5864
73 K B -2.7138
74 A B -1.7057
75 E B -1.5861
76 A B 0.0000
77 E B -2.5565
78 S B -1.7142
79 V B 0.0000
80 A B 0.0000
81 K B -3.0206
82 T B -2.0827
83 I B 0.0000
84 E B -3.4505
85 K B -3.3104
86 V B -2.1697
87 I B 0.0000
88 E B -3.3903
89 S B -2.2801
90 L B 0.0000
91 K B -3.1393
92 K B -3.3433
93 L B -2.2048
94 K B -3.3541
95 K B -4.2906
96 E B -3.8982
97 L B -3.6869
98 E B -4.2604
99 E B -4.2920
100 K B -3.7058
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 -2.5037 0.0 View CSV PDB
4.5 -2.6451 0.0 View CSV PDB
5.0 -2.8349 0.0 View CSV PDB
5.5 -3.0254 0.0 View CSV PDB
6.0 -3.1498 0.0 View CSV PDB
6.5 -3.155 0.0485 View CSV PDB
7.0 -3.0356 0.2747 View CSV PDB
7.5 -2.8262 0.5273 View CSV PDB
8.0 -2.5683 0.7922 View CSV PDB
8.5 -2.2879 1.0664 View CSV PDB
9.0 -1.9976 1.3479 View CSV PDB