Content for NMR-STAR saveframe, "ensemble_coordinates"
save_ensemble_coordinates
_Conformer_family_coord_set.Sf_category conformer_family_coord_set
_Conformer_family_coord_set.Sf_framecode ensemble_coordinates
_Conformer_family_coord_set.Entry_ID 20080
_Conformer_family_coord_set.ID 1
_Conformer_family_coord_set.File_name .
_Conformer_family_coord_set.Constraints_PDB_file_ID .
_Conformer_family_coord_set.PDB_accession_code .
_Conformer_family_coord_set.Sample_condition_list_ID 1
_Conformer_family_coord_set.Sample_condition_list_label $sample_conditions_1
_Conformer_family_coord_set.Atom_site_uncertainty_desc .
_Conformer_family_coord_set.Atom_site_ordered_flag_desc .
_Conformer_family_coord_set.Details .
loop_
_Conformer_family_refinement.Refine_method
_Conformer_family_refinement.Refine_details
_Conformer_family_refinement.Software_ID
_Conformer_family_refinement.Software_label
_Conformer_family_refinement.Entry_ID
_Conformer_family_refinement.Conformer_family_coord_set_ID
'simulated annealing' 'NOE intensities obtained at 200 ms mixing time were converted into semi-quantitative distance restrains. The upper limits of the distances restrains thus obtained were 2.8, 3.4 and 5.0 Ǻ (strong, medium, and weak NOE, respectively). Structure calculations were performed using the Xplor-NIH software, version 2.14.0 . Starting with an extended conformation, 100 structures were generated using a simulated annealing protocol. This was followed by 15000 steps of simulated annealing at 1000 K and a subsequent decrease in temperature in 14000 steps in the first slow-cool annealing stage.' . . 20080 1
stop_
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_Conformer_family_coord_set_expt.Experiment_ID
_Conformer_family_coord_set_expt.Experiment_name
_Conformer_family_coord_set_expt.Sample_ID
_Conformer_family_coord_set_expt.Sample_label
_Conformer_family_coord_set_expt.Sample_state
_Conformer_family_coord_set_expt.Entry_ID
_Conformer_family_coord_set_expt.Conformer_family_coord_set_ID
. . 1 $sample_1 . 20080 1
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save_