Project name: 733

Status: done

Started: 2026-02-09 18:28:05
Chain sequence(s) A: SCCSGSSCSTCKGACTGCGSCTGCTTCTGSTDCANATTCTGSTNCTSASTCTGSTACTSATTCTGSSSCAGATACTSSSGCLGS
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]                                                (00:00:04)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:04)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:04)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:04)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:05)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c5eab1829748835/tmp/folded.pdb                (00:00:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:45)
Show buried residues
Minimal score value
-1.8195
Maximal score value
1.2524
Average score
-0.3763
Total score value
-31.6054
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 -0.4126
2 C A 0.2614
3 C A -0.1343
4 S A -0.3708
5 G A -0.6447
6 S A -0.6469
7 S A -0.6071
8 C A 0.0000
9 S A -0.7043
10 T A -0.6126
11 C A 0.0000
12 K A -1.8195
13 G A -0.8261
14 A A -0.2268
15 C A 0.0000
16 T A -0.4048
17 G A -0.8343
18 C A 0.0000
19 G A -0.8252
20 S A -0.8561
21 C A 0.0000
22 T A -1.1736
23 G A -1.4068
24 C A 0.0000
25 T A -0.7930
26 T A -0.3248
27 C A 0.0000
28 T A -0.5512
29 G A -0.9572
30 S A 0.0000
31 T A -0.9174
32 D A -1.2994
33 C A 0.0000
34 A A -1.1470
35 N A -1.6707
36 A A 0.0000
37 T A -0.5501
38 T A -0.2885
39 C A 0.0000
40 T A -0.5868
41 G A -0.9432
42 S A 0.0000
43 T A -0.7497
44 N A -0.9070
45 C A 0.0000
46 T A -0.7772
47 S A -0.9057
48 A A 0.0000
49 S A -0.4933
50 T A -0.1667
51 C A 0.0000
52 T A -0.5325
53 G A -0.8473
54 S A 0.0000
55 T A -0.5269
56 A A -0.4206
57 C A 0.0000
58 T A -0.4320
59 S A -0.6978
60 A A 0.0000
61 T A -0.2834
62 T A -0.1445
63 C A 0.0000
64 T A -0.3878
65 G A -0.7855
66 S A 0.0000
67 S A -0.5527
68 S A -0.1877
69 C A 0.0000
70 A A -0.0156
71 G A -0.4188
72 A A 0.0000
73 T A -0.1490
74 A A 0.0550
75 C A 0.1180
76 T A -0.2218
77 S A -0.4536
78 S A -0.2846
79 S A -0.2197
80 G A 0.0417
81 C A 0.6138
82 L A 1.2524
83 G A 0.2015
84 S A -0.0520
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 -0.324 1.8472 View CSV PDB
4.5 -0.3291 1.8472 View CSV PDB
5.0 -0.3353 1.8472 View CSV PDB
5.5 -0.3409 1.8472 View CSV PDB
6.0 -0.344 1.8472 View CSV PDB
6.5 -0.3427 1.8472 View CSV PDB
7.0 -0.3371 1.8472 View CSV PDB
7.5 -0.329 1.8472 View CSV PDB
8.0 -0.3199 1.8472 View CSV PDB
8.5 -0.3099 1.8472 View CSV PDB
9.0 -0.2988 1.8472 View CSV PDB