NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
559755 | 2m22 | 18892 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m22 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 36 _Stereo_assign_list.Swap_count 10 _Stereo_assign_list.Swap_percentage 27.8 _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 0.057 _Stereo_assign_list.Total_e_high_states 39.688 _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 36 no 100.0 100.0 1.625 1.625 0.000 1 0 no 0.006 0 0 1 1 G Q5' 13 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.012 0 0 1 2 G Q2 35 no 100.0 99.9 0.687 0.688 0.001 1 0 no 0.065 0 0 1 2 G Q5' 9 yes 100.0 100.0 2.891 2.891 0.000 6 1 no 0.045 0 0 1 3 C Q4 1 no 100.0 100.0 3.390 3.390 0.000 8 0 no 0.031 0 0 1 3 C Q5' 12 no 100.0 100.0 0.007 0.007 0.000 5 0 no 0.170 0 0 1 4 A Q5' 21 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 4 A Q6 34 no 100.0 100.0 1.978 1.978 0.000 1 0 no 0.023 0 0 1 5 G Q2 33 no 100.0 100.0 1.122 1.122 0.000 1 0 no 0.024 0 0 1 5 G Q5' 27 yes 100.0 100.0 2.077 2.077 0.000 2 0 no 0.029 0 0 1 6 A Q5' 26 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.089 0 0 1 7 U Q5' 10 yes 95.0 99.9 0.237 0.237 0.000 6 2 no 0.057 0 0 1 8 C Q4 3 no 100.0 100.0 3.154 3.154 0.000 7 0 no 0.046 0 0 1 8 C Q5' 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 U Q5' 16 yes 100.0 100.0 1.557 1.557 0.000 4 0 no 0.003 0 0 1 10 G Q5' 32 no 80.0 94.1 0.011 0.011 0.001 1 0 no 0.309 0 0 1 11 U Q5' 8 yes 100.0 99.5 0.393 0.395 0.002 6 1 no 0.137 0 0 1 12 A Q5' 4 no 40.0 69.9 0.008 0.011 0.003 7 1 no 0.253 0 0 1 13 A Q5' 7 yes 100.0 97.2 0.994 1.022 0.028 6 1 no 0.350 0 0 1 14 U Q5' 6 yes 100.0 99.2 0.901 0.908 0.007 6 0 no 0.105 0 0 1 15 A Q5' 20 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 15 A Q6 24 no 100.0 99.1 1.214 1.225 0.011 2 0 no 0.170 0 0 1 16 G Q2 31 no 100.0 100.0 1.032 1.033 0.000 1 0 no 0.061 0 0 1 16 G Q5' 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 A Q5' 19 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 17 A Q6 30 no 100.0 100.0 2.192 2.192 0.000 1 0 no 0.027 0 0 1 18 A Q5' 17 yes 100.0 99.9 0.645 0.645 0.001 4 1 no 0.044 0 0 1 19 C Q4 5 no 100.0 100.0 3.152 3.152 0.000 6 0 no 0.028 0 0 1 19 C Q5' 11 yes 100.0 100.0 1.668 1.668 0.000 5 0 no 0.028 0 0 1 20 U Q5' 18 yes 100.0 100.0 1.470 1.470 0.000 3 0 no 0.000 0 0 1 21 G Q2 29 no 100.0 100.0 0.820 0.820 0.000 1 0 no 0.058 0 0 1 21 G Q5' 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 C Q4 2 no 100.0 100.0 3.703 3.704 0.001 7 0 no 0.044 0 0 1 22 C Q5' 28 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 23 C Q4 15 no 100.0 100.0 2.703 2.703 0.000 4 0 no 0.016 0 0 1 23 C Q5' 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
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