Project name: sema

Status: done

Started: 2024-06-13 02:22:09
Settings
Chain sequence(s) B: GTFTTSDVSSYLEGQAAKEFIAWLVRGRG
input PDB
Selected Chain(s) B
Distance of aggregation 10 Å
FoldX usage Yes
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 B chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:14)
Show buried residues

Minimal score value
-1.6561
Maximal score value
1.5031
Average score
-0.0245
Total score value
-0.6866

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
10 G B -0.2141
11 T B 0.4649
12 F B 1.5031
13 T B 0.8285
14 S B 0.3900
15 D B 0.1794
16 V B 1.4539
17 S B 0.5614
18 S B 0.0189
19 Y B 1.2698
20 L B 0.9859
21 E B -0.9618
22 G B -0.8155
23 Q B -0.9093
24 A B -0.7949
25 A B -0.7800
26 K B -1.6561
27 E B -1.1463
28 F B 0.7011
29 I B 1.3107
30 A B 0.4212
31 W B 0.2339
32 L B 0.5992
33 V B 1.1757
34 R B -1.0794
35 G B -1.3042
36 R B -1.6171
37 G B -1.5055
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Laboratory of Theory of Biopolymers 2018