Project name: 33c8b0f49a6be1b

Status: done

Started: 2025-03-09 16:00:10
Chain sequence(s) A: QVDRFKISMGTELTGIGALLGSEDDGSTKITGIVVGGPADKSGELKLNDRIVAIDSDNSGEMVDILFMKLDKVVDMIRGA
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/33c8b0f49a6be1b/tmp/folded.pdb                (00:00:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:11)
Show buried residues
Minimal score value
-2.9551
Maximal score value
2.0201
Average score
-0.7326
Total score value
-58.6101
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 Q A -0.9609
2 V A 0.4500
3 D A -1.2909
4 R A -1.0600
5 F A 0.4697
6 K A -0.7742
7 I A -0.1401
8 S A 0.1888
9 M A 0.4169
10 G A -0.3942
11 T A -0.7376
12 E A -1.2010
13 L A 0.0998
14 T A 0.0377
15 G A -0.0621
16 I A 0.4618
17 G A 0.9110
18 A A 1.2703
19 L A 1.6971
20 L A 0.2277
21 G A -0.3881
22 S A -1.2791
23 E A -2.1600
24 D A -2.5873
25 D A -1.9818
26 G A -0.4471
27 S A 0.0000
28 T A 0.0000
29 K A -1.5965
30 I A 0.0000
31 T A -0.3197
32 G A 0.7721
33 I A 1.2788
34 V A 2.0201
35 V A 1.7115
36 G A 0.0427
37 G A 0.1136
38 P A -0.8652
39 A A 0.0000
40 D A -1.6784
41 K A -2.2578
42 S A -2.2340
43 G A -2.3942
44 E A -2.7675
45 L A -2.1099
46 K A -2.4686
47 L A -0.7558
48 N A -2.0950
49 D A -2.4936
50 R A -2.4456
51 I A -0.6536
52 V A 0.6976
53 A A 0.0647
54 I A 0.0000
55 D A -1.5428
56 S A -1.7780
57 D A -2.9551
58 N A -2.7670
59 S A -2.2136
60 G A -1.8557
61 E A -2.1383
62 M A -0.2955
63 V A 0.4194
64 D A -0.4606
65 I A 0.0000
66 L A 0.9598
67 F A 1.1354
68 M A -0.1855
69 K A -1.8139
70 L A -1.3589
71 D A -2.7497
72 K A -2.8673
73 V A 0.0000
74 V A -0.9872
75 D A -1.9102
76 M A -1.0319
77 I A -0.6299
78 R A -0.7414
79 G A -0.8954
80 A A -0.2789
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.3745 3.6449 View CSV PDB
4.5 -0.5078 3.4659 View CSV PDB
5.0 -0.6629 3.2703 View CSV PDB
5.5 -0.8182 3.0803 View CSV PDB
6.0 -0.9507 2.9178 View CSV PDB
6.5 -1.0431 2.7956 View CSV PDB
7.0 -1.094 2.7086 View CSV PDB
7.5 -1.1147 2.6469 View CSV PDB
8.0 -1.1137 2.6103 View CSV PDB
8.5 -1.0897 2.6081 View CSV PDB
9.0 -1.038 2.6475 View CSV PDB