NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
651980 | 6w3m | 28094 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6w3m save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 60 _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 10 _Stereo_assign_list.Total_e_low_states 0.159 _Stereo_assign_list.Total_e_high_states 36.670 _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 60 no 100.0 100.0 2.404 2.405 0.001 1 0 no 0.073 0 0 1 1 G Q5' 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 2 G Q2 59 no 100.0 100.0 1.618 1.618 0.000 1 0 no 0.000 0 0 1 2 G Q5' 15 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 3 U Q5' 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 4 U Q5' 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 5 U Q5' 14 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 6 G Q2 58 no 100.0 100.0 0.053 0.053 0.000 1 0 no 0.231 0 0 1 6 G Q5' 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 7 U Q5' 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 8 U Q5' 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 9 U Q5' 35 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 10 G Q5' 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 11 A Q5' 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 12 A Q5' 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 13 U Q5' 13 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 14 A Q5' 12 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 14 A Q6 57 no 100.0 100.0 1.813 1.813 0.000 1 0 no 0.000 0 0 1 15 G Q2 56 no 100.0 100.0 1.741 1.741 0.000 1 0 no 0.008 0 0 1 15 G Q5' 11 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 16 A Q5' 10 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 16 A Q6 55 no 100.0 100.0 1.924 1.924 0.000 1 0 no 0.020 0 0 1 17 G Q2 54 no 100.0 100.0 1.921 1.922 0.001 1 0 no 0.058 0 0 1 17 G Q5' 9 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 18 A Q5' 8 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.010 0 0 1 18 A Q6 53 no 100.0 100.0 2.100 2.100 0.001 1 0 no 0.054 0 0 1 19 G Q5' 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 20 C Q4 46 no 100.0 100.0 0.230 0.230 0.000 2 0 no 0.000 0 0 1 20 C Q5' 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 21 A Q5' 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 22 G Q5' 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 23 A Q5' 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 24 U Q5' 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 25 C Q4 34 no 100.0 99.9 3.081 3.084 0.003 5 0 no 0.075 0 0 1 25 C Q5' 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 26 U Q5' 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 27 C Q4 33 no 100.0 100.0 3.952 3.954 0.001 5 0 no 0.079 0 0 1 27 C Q5' 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 28 U Q5' 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 29 G Q5' 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 30 G Q5' 20 no 60.0 62.2 0.247 0.397 0.150 6 0 no 0.850 0 2 1 31 A Q5' 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 32 A Q5' 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 33 A Q5' 7 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 33 A Q6 52 no 100.0 100.0 1.754 1.754 0.000 1 0 no 0.044 0 0 1 34 A Q5' 6 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 34 A Q6 51 no 100.0 99.9 2.013 2.015 0.002 1 0 no 0.074 0 0 1 35 A Q5' 5 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 35 A Q6 50 no 100.0 100.0 1.799 1.799 0.000 1 0 no 0.000 0 0 1 36 U Q5' 4 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 37 G Q2 49 no 100.0 100.0 0.011 0.011 0.000 1 0 no 0.000 0 0 1 37 G Q5' 3 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 38 A Q5' 2 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 38 A Q6 48 no 100.0 100.0 2.042 2.042 0.000 1 0 no 0.000 0 0 1 39 A Q5' 1 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 39 A Q6 47 no 100.0 100.0 1.824 1.824 0.000 1 0 no 0.000 0 0 1 40 C Q4 45 no 100.0 100.0 3.054 3.055 0.001 3 0 no 0.079 0 0 1 40 C Q5' 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 41 C Q4 44 no 100.0 100.0 2.928 2.929 0.000 3 0 no 0.021 0 0 1 41 C Q5' 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 stop_ save_
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