NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
648167 | 6mxq | 30533 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6mxq save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 35 _Stereo_assign_list.Swap_count 4 _Stereo_assign_list.Swap_percentage 11.4 _Stereo_assign_list.Deassign_count 3 _Stereo_assign_list.Deassign_percentage 8.6 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 1629.057 _Stereo_assign_list.Total_e_high_states 1665.125 _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 1 G Q5' 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 2 G Q5' 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 A Q5' 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 U Q5' 10 no 100.0 0.0 0.000 0.018 0.018 3 0 no 0.406 0 0 1 7 A Q5' 23 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.251 0 0 1 9 A Q5' 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 A Q6 21 yes 100.0 1.7 6.203 373.655 367.452 2 0 yes 16.071 20 20 1 13 C Q5' 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 14 G Q5' 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 15 A Q5' 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 15 A Q6 2 yes 100.0 2.0 20.122 993.106 972.985 5 0 yes 17.201 50 50 1 29 U Q5' 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 U Q5' 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 31 C Q4 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 32 A Q5' 9 no 100.0 84.5 0.560 0.663 0.103 3 0 no 0.515 0 2 1 32 A Q6 29 yes 90.0 2.8 8.401 296.197 287.797 1 0 yes 18.048 10 10 1 34 C Q5' 6 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.194 0 0 1 35 U Q5' 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 U Q5' 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 C Q4 5 no 100.0 0.0 0.000 0.229 0.229 4 0 no 0.480 0 0 1 37 C Q5' 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 C Q5' 28 no 50.0 100.0 0.136 0.136 0.000 1 0 no 0.000 0 0 1 40 U Q5' 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 C Q4 1 no 100.0 0.0 0.000 0.229 0.229 6 0 no 0.479 0 0 1 41 C Q5' 4 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 42 U Q5' 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 43 A Q5' 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 A Q5' 14 no 60.0 100.0 0.109 0.109 0.000 2 0 no 0.000 0 0 1 45 C Q4 8 no 100.0 100.0 0.229 0.229 0.000 3 0 no 0.000 0 0 1 45 C Q5' 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 46 U Q5' 7 yes 100.0 100.0 0.133 0.133 0.000 3 0 no 0.000 0 0 1 47 G Q2 13 no 100.0 100.0 0.080 0.080 0.000 2 0 no 0.000 0 0 1 47 G Q5' 12 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 48 C Q4 3 no 100.0 0.0 0.000 0.228 0.228 4 0 no 0.479 0 0 1 49 C Q5' 11 no 100.0 100.0 0.097 0.097 0.000 2 0 no 0.000 0 0 stop_ save_
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