Aggrescan3D: 9090

Project name: 9090

Status: done

Started: 2021-10-18 15:35:46

Settings

Chain sequence(s)	A: CANINNVAC input PDB
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	Yes
Automated mutations	No
Downloads	Download all the data

Simulation log

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[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:04)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:04)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:04)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:04)
[INFO]       CABS:     Running CABS flex simulation                                                (00:00:05)
[INFO]       Analysis: Starting Aggrescan3D on model_2.pdb                                         (00:01:30)
[INFO]       Analysis: Starting Aggrescan3D on model_5.pdb                                         (00:01:30)
[INFO]       Analysis: Starting Aggrescan3D on model_8.pdb                                         (00:01:30)
[INFO]       Analysis: Starting Aggrescan3D on model_11.pdb                                        (00:01:30)
[INFO]       Analysis: Starting Aggrescan3D on model_9.pdb                                         (00:01:30)
[INFO]       Analysis: Starting Aggrescan3D on model_4.pdb                                         (00:01:30)
[INFO]       Analysis: Starting Aggrescan3D on model_6.pdb                                         (00:01:30)
[INFO]       Analysis: Starting Aggrescan3D on model_10.pdb                                        (00:01:30)
[INFO]       Analysis: Starting Aggrescan3D on model_3.pdb                                         (00:01:30)
[INFO]       Analysis: Starting Aggrescan3D on model_7.pdb                                         (00:01:30)
[INFO]       Analysis: Starting Aggrescan3D on model_1.pdb                                         (00:01:31)
[INFO]       Analysis: Starting Aggrescan3D on model_0.pdb                                         (00:01:31)
[INFO]       Analysis: Starting Aggrescan3D on input.pdb                                           (00:01:31)
[WARNING]    CABS:     Pymol failed to launch (most likely not present on the system).Couldn't     
                       create a superimposed picture of CABS input and output                      (00:01:31)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:31)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:01:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:32)

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Show buried residues

Minimal score value: -0.6637
Maximal score value: 1.3904
Average score: 0.5608
Total score value: 5.0473

Download the table (csv)

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
1	C	A	0.6778
2	A	A	0.5608
3	N	A	0.0514
4	I	A	1.2836
5	N	A	-0.6637
6	N	A	-0.4920
7	V	A	1.3904
8	A	A	1.0584
9	C	A	1.1806

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CABS-flex predictions of flexibility of input structure

In dynamic mode, A3D analysis is performed on the set of models reflecting fluctuations of the input structure (predicted by CABS-flex method, models are numbered from 0 to 11) and the input model. Their A3D scores are provided below in the table.
The right panel presents comparison of the most aggregation prone model (with the highest A3D score, 0.5608 in this case) with the input model (the most aggregation prone model in blue, input in red) and RMSF plot which shows the extent of residue fluctuations in Angstroms (predicted by CABS-flex).

Model	Average A3D Score
model_2	0.5608	View	CSV	PDB
model_7	0.5505	View	CSV	PDB
model_9	0.5313	View	CSV	PDB
model_3	0.5289	View	CSV	PDB
model_11	0.5248	View	CSV	PDB
model_1	0.5009	View	CSV	PDB
model_5	0.4467	View	CSV	PDB
model_4	0.401	View	CSV	PDB
model_0	0.3911	View	CSV	PDB
model_6	0.3555	View	CSV	PDB
model_8	0.3535	View	CSV	PDB
input	0.2953	View	CSV	PDB
model_10	0.2508	View	CSV	PDB

Project name: 9090

Status: done

Started: 2021-10-18 15:35:46

CABS-flex predictions of flexibility of input structure

Model

Average A3D Score