NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
560701 | 2lu0 | 18503 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lu0 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 55 _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 20 _Stereo_assign_list.Total_e_low_states 0.004 _Stereo_assign_list.Total_e_high_states 58.568 _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 Q2 55 no 100.0 100.0 1.910 1.910 0.000 1 0 no 0.000 0 0 1 1 G Q5' 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 2 G Q2 54 no 100.0 100.0 1.337 1.337 0.000 1 0 no 0.026 0 0 1 2 G Q5' 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 A Q5' 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 A Q6 21 no 100.0 100.0 3.052 3.052 0.000 3 0 no 0.009 0 0 1 4 A Q5' 53 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.043 0 0 1 4 A Q6 17 no 100.0 100.0 2.409 2.409 0.000 4 0 no 0.029 0 0 1 5 U Q5' 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 A Q5' 27 no 20.0 98.3 0.017 0.017 0.000 2 0 no 0.048 0 0 1 7 U Q5' 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 G Q2 52 no 100.0 100.0 1.403 1.403 0.000 1 0 no 0.003 0 0 1 8 G Q5' 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 9 C Q4 5 no 100.0 100.0 3.992 3.992 0.000 7 0 no 0.026 0 0 1 9 C Q5' 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 11 C Q4 16 no 100.0 100.0 2.259 2.259 0.000 4 0 no 0.000 0 0 1 13 A Q6 49 no 100.0 100.0 3.031 3.033 0.001 1 0 no 0.054 0 0 1 14 C Q4 9 no 100.0 100.0 1.917 1.917 0.000 6 0 no 0.029 0 0 1 14 C Q5' 20 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 15 G Q5' 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 16 A Q5' 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 A Q5' 24 no 70.0 100.0 0.125 0.125 0.000 2 0 no 0.000 0 0 1 18 A Q5' 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 G Q2 47 no 100.0 100.0 1.928 1.928 0.000 1 0 no 0.031 0 0 1 25 C Q4 8 no 100.0 100.0 2.499 2.499 0.000 6 0 no 0.025 0 0 1 26 A Q5' 46 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 26 A Q6 45 no 100.0 100.0 1.912 1.912 0.000 1 0 no 0.012 0 0 1 27 G Q2 44 no 100.0 100.0 1.372 1.372 0.000 1 0 no 0.022 0 0 1 27 G Q5' 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 28 C Q4 6 no 100.0 100.0 4.367 4.367 0.000 7 1 no 0.009 0 0 1 28 C Q5' 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 29 U Q5' 19 no 5.0 90.0 0.000 0.001 0.000 3 0 no 0.029 0 0 1 30 U Q5' 10 no 100.0 100.0 0.798 0.798 0.000 6 1 no 0.039 0 0 1 31 C Q4 2 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.030 0 0 1 31 C Q5' 1 no 50.0 99.9 0.143 0.143 0.000 13 4 no 0.042 0 0 1 32 G Q2 13 no 95.0 100.0 0.934 0.934 0.000 5 2 no 0.000 0 0 1 32 G Q5' 3 no 25.0 91.8 0.001 0.001 0.000 9 4 no 0.041 0 0 1 33 G Q2 4 no 100.0 100.0 2.117 2.117 0.000 8 3 no 0.023 0 0 1 33 G Q5' 11 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.019 0 0 1 34 C Q4 12 no 100.0 100.0 3.480 3.480 0.000 5 0 no 0.018 0 0 1 34 C Q5' 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 35 U Q5' 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 36 G Q2 39 no 100.0 100.0 0.681 0.681 0.000 1 0 no 0.025 0 0 1 37 A Q6 38 no 100.0 100.0 2.009 2.009 0.000 1 0 no 0.023 0 0 1 38 G Q2 37 no 100.0 100.0 1.864 1.864 0.000 1 0 no 0.021 0 0 1 39 A Q6 36 no 100.0 100.0 2.624 2.624 0.000 1 0 no 0.021 0 0 1 40 G Q2 35 no 100.0 100.0 1.507 1.507 0.000 1 0 no 0.020 0 0 1 41 C Q4 15 no 100.0 100.0 2.026 2.026 0.000 4 0 no 0.013 0 0 1 43 A Q5' 18 no 35.0 100.0 0.077 0.077 0.000 3 0 no 0.018 0 0 1 44 A Q5' 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0 1 47 U Q5' 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 48 C Q4 7 no 100.0 100.0 3.324 3.324 0.000 6 0 no 0.003 0 0 1 48 C Q5' 33 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 49 C Q4 14 no 100.0 100.0 3.448 3.448 0.000 4 0 no 0.000 0 0 1 49 C Q5' 32 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0 stop_ save_
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