NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
598199 | 2n7m | 25811 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n7m save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 18 _Stereo_assign_list.Swap_count 2 _Stereo_assign_list.Swap_percentage 11.1 _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 0.202 _Stereo_assign_list.Total_e_high_states 6.391 _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 28 C Q5' 14 no 70.0 100.0 0.069 0.069 0.000 11 3 no 0.000 0 0 1 29 A Q5' 4 no 20.0 95.6 0.149 0.156 0.007 20 5 no 0.156 0 0 1 30 G Q5' 11 no 100.0 100.0 0.002 0.002 0.000 14 4 no 0.124 0 0 1 31 U Q5' 2 no 40.0 80.0 0.081 0.101 0.020 24 8 no 0.194 0 0 1 32 G Q5' 7 no 100.0 99.2 1.249 1.259 0.010 18 6 no 0.194 0 0 1 33 A Q5' 8 yes 100.0 100.0 0.139 0.139 0.000 16 4 no 0.000 0 0 1 34 G Q5' 6 no 100.0 100.0 0.099 0.099 0.000 18 5 no 0.254 0 0 1 35 G Q5' 10 no 100.0 100.0 0.085 0.085 0.000 16 5 no 0.263 0 0 1 37 U Q5' 16 no 100.0 0.0 0.000 0.018 0.018 10 0 no 0.281 0 0 1 38 U Q5' 15 no 20.0 46.4 0.071 0.152 0.082 10 0 no 0.625 0 1 1 39 C Q5' 13 no 100.0 0.0 0.000 0.002 0.002 11 0 no 0.136 0 0 1 40 G Q5' 17 yes 100.0 98.8 0.122 0.124 0.002 7 0 no 0.086 0 0 1 41 U Q5' 18 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.181 0 0 1 42 C Q5' 12 no 60.0 100.0 0.022 0.022 0.000 12 3 no 0.000 0 0 1 43 C Q5' 3 no 100.0 99.5 0.549 0.552 0.003 21 5 no 0.101 0 0 1 44 G Q5' 5 no 100.0 99.1 1.688 1.702 0.015 20 8 no 0.182 0 0 1 45 A Q5' 1 no 100.0 97.9 1.040 1.062 0.022 27 10 no 0.239 0 0 1 46 G Q5' 9 no 80.0 99.5 0.825 0.830 0.004 16 5 no 0.193 0 0 stop_ save_
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