Project name: b13118ef772f712

Status: done

Started: 2025-10-26 00:38:25
Chain sequence(s) A: PYSCRSSQSLLHSNGYNYLDWYLQKPGQSPQLLIYLGSNRASGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCMQALQTPLYTFGQ
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]                                                (00:00:01)
[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 A 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                                          (00:00:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b13118ef772f712/tmp/folded.pdb                (00:00:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:37)
Show buried residues
Minimal score value
-3.0025
Maximal score value
2.0867
Average score
-0.463
Total score value
-40.2795
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 P A -0.4173
2 Y A -0.0406
3 S A -1.1066
4 C A -1.4487
5 R A -3.0025
6 S A -1.9947
7 S A -1.5502
8 Q A -1.7618
9 S A -1.0691
10 L A 0.0000
11 L A 0.5860
12 H A -0.1017
13 S A -0.5442
14 N A -0.7627
15 G A -0.2140
16 Y A 0.9663
17 N A 0.6337
18 Y A 0.9330
19 L A 0.0000
20 D A 0.3945
21 W A 0.0000
22 Y A 0.0481
23 L A 0.0000
24 Q A -0.8274
25 K A -1.2994
26 P A -0.9613
27 G A -1.4510
28 Q A -2.1039
29 S A -1.4429
30 P A -1.1672
31 Q A -1.1946
32 L A -0.1673
33 L A 0.0000
34 I A 0.0000
35 Y A 0.3293
36 L A 0.5696
37 G A 0.0000
38 S A -0.5910
39 N A -1.2407
40 R A -1.5442
41 A A -0.7145
42 S A -0.6498
43 G A -0.8078
44 V A -0.8924
45 P A -1.2115
46 D A -2.3380
47 R A -1.7120
48 F A 0.0000
49 S A -1.3086
50 G A -0.7326
51 S A -0.8663
52 G A -1.0679
53 S A -0.7115
54 G A -0.8279
55 T A -1.8874
56 D A -2.8531
57 F A 0.0000
58 T A -1.0241
59 L A 0.0000
60 K A -1.0840
61 I A -1.0029
62 S A -1.3729
63 R A -1.7599
64 V A -0.0149
65 E A -1.3353
66 A A -0.6951
67 E A -1.5206
68 D A 0.0000
69 V A 1.0732
70 G A 0.3608
71 V A 0.6621
72 Y A 0.0000
73 Y A 0.2432
74 C A 0.0000
75 M A 0.0000
76 Q A 0.9767
77 A A 1.0492
78 L A 0.5140
79 Q A -0.0779
80 T A 0.1060
81 P A 0.4143
82 L A 1.6242
83 Y A 2.0867
84 T A 1.6120
85 F A 1.8489
86 G A -0.0230
87 Q A -0.8144
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 -0.2653 4.2003 View CSV PDB
4.5 -0.3092 4.1989 View CSV PDB
5.0 -0.3605 4.1958 View CSV PDB
5.5 -0.4117 4.1908 View CSV PDB
6.0 -0.4578 4.1845 View CSV PDB
6.5 -0.4954 4.1776 View CSV PDB
7.0 -0.5232 4.1705 View CSV PDB
7.5 -0.5434 4.1634 View CSV PDB
8.0 -0.5584 4.1561 View CSV PDB
8.5 -0.5678 4.1488 View CSV PDB
9.0 -0.5696 4.1412 View CSV PDB