NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
467881 | 2kjo | 16333 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kjo 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 9 _Stereo_assign_list.Deassign_percentage 75.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 18.941 _Stereo_assign_list.Total_e_high_states 24.818 _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 4 LEU QD 11 no 90.0 1.3 0.003 0.221 0.218 2 0 yes 1.321 2 3 1 5 LEU QB 10 no 50.0 38.0 0.083 0.218 0.135 2 0 no 0.719 0 8 1 5 LEU QD 9 yes 90.0 33.3 0.208 0.623 0.415 2 0 yes 1.476 4 5 1 7 LEU QB 8 no 45.0 35.4 0.122 0.346 0.224 2 0 no 0.838 0 7 1 7 LEU QD 5 no 65.0 10.7 0.797 7.443 6.646 4 0 yes 5.179 18 27 1 9 LEU QD 7 no 95.0 40.9 0.028 0.067 0.040 2 0 yes 1.118 1 1 1 10 HIS QB 3 no 75.0 22.0 1.935 8.803 6.869 9 0 yes 4.533 18 33 1 11 HIS QB 4 no 65.0 9.4 0.155 1.648 1.493 8 0 yes 2.008 8 24 1 14 HIS QB 2 yes 90.0 55.7 0.961 1.726 0.765 10 0 yes 1.047 2 20 1 18 HIS QB 1 no 50.0 8.7 0.125 1.446 1.320 12 0 yes 1.265 10 22 1 19 LEU QB 12 no 55.0 55.4 0.949 1.712 0.763 1 0 yes 1.212 10 15 1 23 LEU QB 6 yes 75.0 90.8 0.513 0.564 0.052 2 0 no 0.468 0 0 stop_ save_
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