Project name: 353

Status: done

Started: 2026-02-09 19:04:26
Chain sequence(s) A: SCCTGGACTGCSGACTGCGACTNCTTCTGSTSCTSATTCTGSTTCTNASTCTGSSNCTNATTCTGSSSCTGATACTSSSGCPGT
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                                          (00:00:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ffd53c32f7b6231/tmp/folded.pdb                (00:00:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:12)
Show buried residues
Minimal score value
-2.016
Maximal score value
0.5309
Average score
-0.4672
Total score value
-39.2427
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 -0.0047
2 C A 0.5309
3 C A 0.0779
4 T A -0.3181
5 G A -0.8312
6 G A -0.8091
7 A A -0.5479
8 C A 0.0000
9 T A -0.7479
10 G A -0.7395
11 C A 0.0000
12 S A -0.7874
13 G A -0.3242
14 A A -0.0334
15 C A 0.0000
16 T A -0.4866
17 G A -0.9506
18 C A 0.0000
19 G A -0.8320
20 A A -0.6509
21 C A 0.0000
22 T A -0.9139
23 N A -1.5879
24 C A 0.0000
25 T A -0.5316
26 T A -0.2492
27 C A 0.0000
28 T A -0.5631
29 G A -0.9634
30 S A 0.0000
31 T A -0.4697
32 S A -0.4560
33 C A 0.0000
34 T A -0.8031
35 S A -1.0381
36 A A 0.0000
37 T A -0.4730
38 T A -0.3128
39 C A 0.0000
40 T A -0.5558
41 G A -0.8811
42 S A 0.0000
43 T A -0.5556
44 T A -0.5546
45 C A 0.0000
46 T A -1.3060
47 N A -1.8896
48 A A 0.0000
49 S A -0.8012
50 T A -0.4763
51 C A 0.0000
52 T A -0.5278
53 G A -0.8463
54 S A 0.0000
55 S A -0.7254
56 N A -1.1230
57 C A 0.0000
58 T A -1.3589
59 N A -2.0160
60 A A 0.0000
61 T A -0.6658
62 T A -0.2694
63 C A 0.0000
64 T A -0.3761
65 G A -0.6978
66 S A 0.0000
67 S A -0.6439
68 S A -0.8228
69 C A 0.0000
70 T A -0.9116
71 G A -1.0015
72 A A 0.0000
73 T A -0.2958
74 A A 0.0109
75 C A -0.0266
76 T A -0.1647
77 S A -0.4340
78 S A -0.4792
79 S A -0.5213
80 G A -0.6669
81 C A 0.0000
82 P A -0.6882
83 G A -0.6659
84 T A -0.4880
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 -0.1452 1.8416 View CSV PDB
4.5 -0.1452 1.8416 View CSV PDB
5.0 -0.1452 1.8416 View CSV PDB
5.5 -0.1452 1.8416 View CSV PDB
6.0 -0.1452 1.8416 View CSV PDB
6.5 -0.1452 1.8416 View CSV PDB
7.0 -0.1452 1.8416 View CSV PDB
7.5 -0.1452 1.8416 View CSV PDB
8.0 -0.1452 1.8416 View CSV PDB
8.5 -0.1452 1.8416 View CSV PDB
9.0 -0.1452 1.8416 View CSV PDB