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Results for submission Structural and Dynamical Analysis of a Four-Alpha-Helix Bundle with Designed Anesthetic Binding Pockets.

BMRB ID: 15021

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Graph for Structural and Dynamical Analysis of a Four-Alpha-Helix Bundle with Designed Anesthetic Binding Pockets

This run appears to have converged (based on the residues marked non-flexible). That means that the results may be a meaningful prediction of the real structure. Please validate the structure against your experimental data.

Lowest energy structure: S_0019_301_0001

RMSD against lowest energy structure for all residues

Structure Score
S_0019_301_0001.pdb 2.4600
S_0022_144_0001.pdb 1.7479
S_0015_121_0001.pdb 1.2389
S_0016_66_0001.pdb 1.1889
S_0014_73_0001.pdb 1.2131
S_0006_249_0001.pdb 2.1543
S_0008_88_0001.pdb 2.3533
S_0009_104_0001.pdb 1.5846
S_0005_41_0001.pdb 3.1399
S_0015_227_0001.pdb 1.5165
Averaged Ca-rmsd 1.860 +/- 0.649

RMSD against lowest energy structure for residues 1-54

Structure Score
S_0019_301_0001.pdb 2.4701
S_0022_144_0001.pdb 1.7566
S_0015_121_0001.pdb 1.2469
S_0016_66_0001.pdb 1.1916
S_0014_73_0001.pdb 1.1978
S_0006_249_0001.pdb 2.1719
S_0008_88_0001.pdb 2.3679
S_0009_104_0001.pdb 1.5868
S_0005_41_0001.pdb 3.1309
S_0015_227_0001.pdb 1.5261
Averaged Ca-rmsd 1.865 +/- 0.650

This entry was calculated with Rosetta version 3.5 and version 3.2 of the CS-Rosetta Toolbox.

The flexible tails of this protein were automatically trimmed by the server. This means that the results you see might not have the same residue sequence as the data you submitted.

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Citation information:

"Determination of solution structures of proteins up to 40 kDa using CS-Rosetta with sparse NMR data from deuterated samples" Oliver F. Lange; Paolo Rossi; Nikolaos G. Sgourakis; Yifan Song; Hsiau-Wei Lee; James M. Aramini; Asli Ertekin; Rong Xiao; Thomas B. Acton; Gaetano T. Montelione; David Baker; Proceedings of the National Academy of Sciences 109(27) 10873-10878 (2012) doi: 10.1073/pnas.1203013109

"De novo structure generation using chemical shifts for proteins with high-sequence identity but different folds," Yang Shen; Philip N. Bryan; Yanan He; John Orban; David Baker; Ad Bax; Protein Science 19, 349-356 (2010) doi: 10.1002/pro.303

"De novo protein structure generation from incomplete chemical shift assignments," Yang Shen; Robert Vernon; David Baker; Ad Bax; J. Biomol. NMR 43, 63-78 (2009) doi: 10.1007/s10858-008-9288-5

"Consistent blind protein structure generation from NMR chemical shift data," Yang Shen; Oliver Lange; Frank Delaglio; Paolo Rossi; James M. Aramini; Gaohua Liu; Alexander Eletsky; Yibing Wu; Kiran K. Singarapu; Alexander Lemak; Alexandr Ignatchenko; Cheryl H. Arrowsmith; Thomas Szyperski; Gaetano T. Montelione; David Baker; Ad Bax; Proceedings of the National Academy of Sciences 105(12) 4685-4690 (2008) doi: 10.1073/pnas.0800256105

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