Project name: 328_0001

Status: done

Started: 2026-02-23 18:07:08
Chain sequence(s) A: SCCSGGSCSSCTGACTGCGSCSGCTTCTGSSDCSSATTCTGSSSCTSATTCTGSTSCTSATTCTGSSSCTGATACTGSTGCPGS
input PDB
Selected Chain(s) A
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6e288c414205bfe/tmp/folded.pdb                (00:00:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:52)
Show buried residues
Minimal score value
-1.2316
Maximal score value
0.1069
Average score
-0.4027
Total score value
-33.8248
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 A -0.1114
2 C A 0.1069
3 C A 0.0000
4 S A -0.6322
5 G A -0.9086
6 G A -0.7317
7 S A -0.6668
8 C A -0.2837
9 S A -0.3460
10 S A -0.4274
11 C A 0.0000
12 T A -0.2749
13 G A -0.2474
14 A A -0.1497
15 C A 0.0000
16 T A -0.5892
17 G A -1.0260
18 C A 0.0000
19 G A -0.9903
20 S A -0.8576
21 C A 0.0000
22 S A -0.6047
23 G A -0.5792
24 C A 0.0000
25 T A -0.2775
26 T A -0.2127
27 C A 0.0000
28 T A -0.6630
29 G A -1.0327
30 S A 0.0000
31 S A -1.0266
32 D A -1.2316
33 C A 0.0000
34 S A -0.6166
35 S A -0.5230
36 A A 0.0000
37 T A -0.2469
38 T A -0.1497
39 C A 0.0000
40 T A -0.5591
41 G A -0.9652
42 S A 0.0000
43 S A -0.8029
44 S A -0.6911
45 C A 0.0000
46 T A -0.4614
47 S A -0.5004
48 A A 0.0000
49 T A -0.2390
50 T A -0.1451
51 C A 0.0000
52 T A -0.5676
53 G A -1.0169
54 S A 0.0000
55 T A -0.5614
56 S A -0.5495
57 C A 0.0000
58 T A -0.4208
59 S A -0.5740
60 A A 0.0000
61 T A -0.2390
62 T A -0.1159
63 C A 0.0000
64 T A -0.5325
65 G A -0.9439
66 S A 0.0000
67 S A -0.6980
68 S A -0.5803
69 C A 0.0000
70 T A -0.5422
71 G A -0.6609
72 A A -0.4236
73 T A -0.1790
74 A A 0.0101
75 C A -0.2526
76 T A -0.3526
77 G A -0.8050
78 S A 0.0000
79 T A -0.7147
80 G A -0.8152
81 C A -0.6135
82 P A -0.6049
83 G A -0.7244
84 S A -0.6821
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 -0.279 1.6612 View CSV PDB
4.5 -0.2856 1.6612 View CSV PDB
5.0 -0.2931 1.6612 View CSV PDB
5.5 -0.301 1.6612 View CSV PDB
6.0 -0.309 1.6612 View CSV PDB
6.5 -0.3171 1.6612 View CSV PDB
7.0 -0.3251 1.6612 View CSV PDB
7.5 -0.333 1.6612 View CSV PDB
8.0 -0.3405 1.6612 View CSV PDB
8.5 -0.3472 1.6612 View CSV PDB
9.0 -0.3521 1.6612 View CSV PDB