NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
553004 | 2lvo | 18582 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lvo save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 12 _Stereo_assign_list.Swap_count 3 _Stereo_assign_list.Swap_percentage 25.0 _Stereo_assign_list.Deassign_count 8 _Stereo_assign_list.Deassign_percentage 66.7 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 14.684 _Stereo_assign_list.Total_e_high_states 30.685 _Stereo_assign_list.Crit_abs_e_diff 0.100 _Stereo_assign_list.Crit_rel_e_diff 0.000 _Stereo_assign_list.Crit_mdls_favor_pct 75.0 _Stereo_assign_list.Crit_sing_mdl_viol 1.000 _Stereo_assign_list.Crit_multi_mdl_viol 0.500 _Stereo_assign_list.Crit_multi_mdl_pct 50.0 _Stereo_assign_list.Details ; Description of the tags in this list: * 1 * NMR-STAR 3 administrative tag * 2 * NMR-STAR 3 administrative tag * 3 * NMR-STAR 3 administrative tag * 4 * Number of triplets (atom-group pair and pseudo) * 5 * Number of triplets that were swapped * 6 * Percentage of triplets that were swapped * 7 * Number of deassigned triplets * 8 * Percentage of deassigned triplets * 9 * Number of models in ensemble * 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2) * 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2) * 12 * Item 9-8 * 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2) * 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2) * 15 * Criterium for swapping assignment on the percentage of models favoring a swap * 16 * Criterium for deassignment on a single model violation (Ang.) * 17 * Criterium for deassignment on a multiple model violation (Ang.) * 18 * Criterium for deassignment on a percentage of models * 19 * this tag Description of the tags in the table below: * 1 * Chain identifier (can be absent if none defined) * 2 * Residue number * 3 * Residue name * 4 * Name of pseudoatom representing the triplet * 5 * Ordinal number of assignment (1 is assigned first) * 6 * 'yes' if assignment state is swapped with respect to restraint file * 7 * Percentage of models in which the assignment with the lowest overall energy is favoured * 8 * Percentage of difference between lowest and highest overall energy with respect to the highest overall energy * 9 * Difference between lowest and highest overall energy * 10 * Energy of the highest overall energy state (Ang.**2) * 11 * Energy of the lowest overall energy state (Ang.**2) * 12 * Number of restraints involved with the triplet. The highest ranking triplet on this number, is assigned first * 13 * Number of restraints involved with the triplet that are ambiguous besides the ambiguity from this triplet * 14 * 'yes' if restraints included in this triplet are deassigned * 15 * Maximum unaveraged violation before deassignment (Ang.) * 16 * Number of violated restraints above threshold for a single model before deassignment (given by Single_mdl_crit_count) * 17 * Number of violated restraints above threshold for a multiple models before deassignment (given by Multi_mdl_crit_count) * 18 * NMR-STAR 3.0 administrative tag * 19 * NMR-STAR 3.0 administrative tag ; loop_ _Stereo_assign.Entity_assembly_ID _Stereo_assign.Comp_index_ID _Stereo_assign.Comp_ID _Stereo_assign.Pseudo_Atom_ID _Stereo_assign.Num _Stereo_assign.Swapped _Stereo_assign.Models_favoring_pct _Stereo_assign.Energy_difference_pct _Stereo_assign.Energy_difference _Stereo_assign.Energy_high_state _Stereo_assign.Energy_low_state _Stereo_assign.Constraint_count _Stereo_assign.Constraint_ambi_count _Stereo_assign.Deassigned _Stereo_assign.Violation_max _Stereo_assign.Single_mdl_crit_count _Stereo_assign.Multi_mdl_crit_count 1 8 LEU QB 10 yes 100.0 66.6 2.628 3.943 1.315 2 2 yes 1.386 38 40 1 8 LEU QD 9 no 100.0 99.8 1.310 1.312 0.002 2 2 no 0.191 0 0 1 42 ARG QB 12 yes 100.0 56.2 0.929 1.654 0.725 1 1 yes 1.238 9 16 1 42 ARG QD 8 no 100.0 92.8 3.245 3.497 0.252 2 2 yes 0.744 0 26 1 42 ARG QG 7 no 35.0 97.2 0.432 0.444 0.013 2 2 no 0.608 0 2 1 49 GLN QB 6 yes 100.0 98.0 1.529 1.560 0.031 2 2 no 0.792 0 2 1 49 GLN QG 5 no 100.0 87.6 1.942 2.216 0.274 2 2 yes 1.642 4 8 1 70 VAL QG 11 no 70.0 95.0 0.054 0.056 0.003 1 1 yes 2.366 19 20 1 73 LEU QD 4 no 60.0 4.9 0.041 0.824 0.784 2 0 yes 1.384 7 15 2 11 GLN QE 3 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.191 0 0 2 34 VAL QG 2 no 95.0 0.0 0.000 3.969 3.969 6 2 yes 1.367 18 20 2 42 LEU QD 1 no 100.0 34.7 3.893 11.208 7.315 20 10 yes 2.055 29 53 stop_ save_
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