Project name: 24f4ec079e08b4e

Status: done

Started: 2024-04-29 02:51:28
Chain sequence(s) A: MGSWAEFKQRLAAIKTRLQALGGSEAELAAFEKEIAAFESELQAYKGKGNPEVEALRKEAAAIRDELQAYRHN
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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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/24f4ec079e08b4e/tmp/folded.pdb                (00:00:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:26)
Show buried residues
Minimal score value
-4.4028
Maximal score value
0.5438
Average score
-2.0785
Total score value
-151.7332
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 M A 0.5438
2 G A -0.4275
3 S A -0.7432
4 W A -1.0080
5 A A -1.5019
6 E A -2.8628
7 F A 0.0000
8 K A -2.9668
9 Q A -3.0156
10 R A -2.8533
11 L A 0.0000
12 A A -1.9019
13 A A -1.7971
14 I A 0.0000
15 K A -2.5746
16 T A -2.1171
17 R A -2.8431
18 L A -2.2641
19 Q A -2.2285
20 A A -1.6494
21 L A 0.0000
22 G A -2.0634
23 G A -2.1623
24 S A 0.0000
25 E A -3.0566
26 A A -1.5697
27 E A -2.3268
28 L A 0.0000
29 A A -2.1642
30 A A -1.6477
31 F A 0.0000
32 E A -3.1232
33 K A -2.7951
34 E A -2.3870
35 I A -1.9445
36 A A -1.8561
37 A A -1.6889
38 F A 0.0000
39 E A -2.7867
40 S A -1.8185
41 E A -2.4421
42 L A 0.0000
43 Q A -3.1822
44 A A -2.0457
45 Y A -1.8425
46 K A -2.5803
47 G A -2.2820
48 K A -3.4065
49 G A -3.0057
50 N A -3.4864
51 P A -2.6484
52 E A -2.7331
53 V A 0.0000
54 E A -4.0217
55 A A -2.8614
56 L A 0.0000
57 R A -4.4028
58 K A -3.7767
59 E A -3.4129
60 A A -2.4259
61 A A -2.3942
62 A A -2.2474
63 I A -2.2820
64 R A -3.0275
65 D A -3.3928
66 E A -3.3625
67 L A 0.0000
68 Q A -3.5589
69 A A -2.6284
70 Y A -3.0214
71 R A -3.8662
72 H A -3.1352
73 N A -2.6586
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 likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.9306 1.2681 View CSV PDB
4.5 -2.0665 1.2329 View CSV PDB
5.0 -2.2445 1.1884 View CSV PDB
5.5 -2.4261 1.1457 View CSV PDB
6.0 -2.5672 1.1177 View CSV PDB
6.5 -2.6323 1.1146 View CSV PDB
7.0 -2.6173 1.136 View CSV PDB
7.5 -2.5488 1.1725 View CSV PDB
8.0 -2.455 1.2154 View CSV PDB
8.5 -2.3509 1.2604 View CSV PDB
9.0 -2.2413 1.3058 View CSV PDB