NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
593967 | 2n6a | 25757 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n6a save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 17 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 18 _Stereo_assign_list.Total_e_low_states 0.173 _Stereo_assign_list.Total_e_high_states 87.720 _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 20 LEU QD 10 no 100.0 99.4 0.600 0.603 0.003 8 0 no 0.107 0 0 1 34 LEU QD 16 no 100.0 98.8 0.895 0.905 0.011 2 0 no 0.132 0 0 1 37 VAL QG 3 no 100.0 99.7 10.230 10.260 0.029 18 4 no 0.285 0 0 1 41 LEU QD 7 no 100.0 99.4 3.620 3.642 0.022 12 4 no 0.285 0 0 1 50 LEU QD 14 no 100.0 99.9 5.597 5.601 0.004 6 0 no 0.130 0 0 1 57 VAL QG 5 no 100.0 99.8 9.113 9.135 0.022 16 0 no 0.181 0 0 1 71 LEU QD 13 no 100.0 99.3 1.982 1.996 0.014 6 0 no 0.358 0 0 1 93 VAL QG 9 no 100.0 100.0 5.233 5.234 0.001 8 0 no 0.106 0 0 1 107 LEU QD 8 no 100.0 100.0 9.200 9.201 0.001 10 1 no 0.067 0 0 1 110 VAL QG 4 no 100.0 99.9 7.094 7.103 0.010 17 1 no 0.135 0 0 1 114 LEU QD 11 no 83.3 99.8 0.224 0.224 0.000 7 2 no 0.037 0 0 1 118 LEU QD 15 no 100.0 100.0 3.536 3.537 0.002 3 0 no 0.124 0 0 1 123 VAL QG 17 no 100.0 99.9 1.739 1.741 0.002 2 1 no 0.079 0 0 1 138 VAL QG 2 no 100.0 99.7 6.808 6.831 0.023 18 0 no 0.144 0 0 1 144 VAL QG 1 no 100.0 99.9 14.771 14.788 0.017 24 0 no 0.193 0 0 1 163 LEU QD 12 no 100.0 100.0 5.162 5.163 0.001 6 0 no 0.051 0 0 1 165 VAL QG 6 no 100.0 99.3 1.745 1.757 0.012 13 1 no 0.165 0 0 stop_ save_
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