NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
398831 | 1tqz | 6354 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1tqz save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 15 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 6.7 _Stereo_assign_list.Deassign_count 5 _Stereo_assign_list.Deassign_percentage 33.3 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 10.118 _Stereo_assign_list.Total_e_high_states 40.926 _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 7 TYR QD 15 no 60.0 91.5 0.659 0.720 0.061 1 0 no 0.783 0 1 1 7 TYR QE 1 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 20 TYR QD 4 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 TYR QD 14 no 60.0 97.0 1.291 1.331 0.040 1 0 no 0.632 0 1 1 57 TYR QD 3 no 70.0 59.5 3.811 6.407 2.596 2 0 yes 3.675 7 11 1 69 PHE QE 13 no 100.0 100.0 1.807 1.808 0.000 1 0 no 0.046 0 0 1 77 TYR QD 12 no 100.0 100.0 11.421 11.422 0.001 1 0 no 0.054 0 0 1 91 TYR QD 11 no 100.0 100.0 0.069 0.069 0.000 1 0 no 0.547 0 1 1 91 TYR QE 10 yes 100.0 100.0 6.610 6.610 0.000 1 0 no 0.040 0 0 1 92 PHE QD 9 no 50.0 8.6 0.111 1.303 1.192 1 0 yes 1.707 5 5 1 92 PHE QE 8 no 50.0 18.4 0.862 4.694 3.832 1 0 yes 3.167 5 5 1 105 PHE QE 7 no 90.0 100.0 1.803 1.804 0.000 1 0 no 0.061 0 0 1 110 PHE QD 2 no 30.0 70.6 0.111 0.157 0.046 3 0 no 0.675 0 1 1 117 PHE QE 6 no 60.0 51.9 1.100 2.118 1.018 1 0 yes 1.708 4 4 1 119 PHE QE 5 no 60.0 46.4 1.153 2.484 1.331 1 0 yes 1.922 4 4 stop_ save_
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