Bax Group DC Server - Fit Dipolar Couplings to PDB Ensemble Using Multi-Conformer SVD

Dipolar Coupling Input RDC Input File: Limited to RDCs collected in a single alignment medium. Example: inD_apoMBP.tab [More Info] Use Standard Dipolar Interaction(DI) Values: Unselect to use DI values from the input table ('DI' column; inD_apoMBP.tab). If unselected while lacking DI values in input table, DI is calculated from PDB file coordinates. [More Info] Use standard DI Values Override Error Limit: If the input table (inD_apoMBP.tab) lacks experimental errors ('DD' column), or the input error is unrealistically small, the default lower limit of [DI_pq/DI_HN] Hz is used. Select this option to overwrite the lower limit. Override Error Limit
PDB Input PDB Input: Atom names in the PDB format file must exactly match names used in the RDC input file. Example: ubiq.pdb PDB Ensemble Input: Must be preprared in a single PDB file and with the `MODEL/ENDMDL` keywords to indicate multiple conformers. Example: apoMBP_1OMP_ens2.pdb Select this option to add H atoms to the input PDB file, hydrogen atoms will be replaced if already present. [More Info] Add hydrogens to PDB
Options Select residues for alignment tensor calculation, as a list of residue numbers or ranges separated by spaces. [More Info] Residue Selection: Use same selection for validation Select residues for validating/evaluating the fitting performance (RMS, Q-factors, etc.). If not specified, the same Selection of Residues for tensor calculation is used. Residue Selection for Validation: For each Input Ensemble conformer, a separate alignment tensor will be used for the fit. Note that multi-tensor multi-conformer SVD fits with > 2 tensors often results in overfitting!. SVD-optimized conformer weight is reflected in Da. Multi-Tensor Multi-conformer SVD Fit Graphical Output: To generate graphs of the DC results. Examples: dc.pdf, tensor.gif, DC_Graph.html Generate DC Graphics
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