NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
603438 | 2n60 | 25746 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n60 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 29 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 2 _Stereo_assign_list.Deassign_percentage 6.9 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 3.359 _Stereo_assign_list.Total_e_high_states 37.179 _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 DT Q2' 1 no 100.0 99.8 0.590 0.591 0.001 6 0 no 0.088 0 0 1 2 DT Q2' 18 no 100.0 99.8 1.133 1.136 0.002 2 0 no 0.130 0 0 1 2 DT Q5' 10 no 60.0 99.8 0.080 0.081 0.000 4 0 no 0.033 0 0 1 3 DG Q2' 2 no 100.0 100.0 1.363 1.363 0.000 5 0 no 0.000 0 0 1 3 DG Q2 29 no 100.0 100.0 1.605 1.605 0.000 1 0 no 0.031 0 0 1 4 DT Q2' 17 no 100.0 99.6 0.383 0.385 0.001 2 0 no 0.121 0 0 1 5 DG Q2' 16 no 100.0 100.0 1.413 1.414 0.000 2 0 no 0.045 0 0 1 5 DG Q2 28 no 100.0 100.0 1.462 1.462 0.000 1 0 no 0.012 0 0 1 5 DG Q5' 15 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.125 0 0 1 7 DG Q2' 9 no 100.0 100.0 0.763 0.763 0.000 4 0 no 0.025 0 0 1 7 DG Q2 27 no 100.0 100.0 2.158 2.158 0.000 1 0 no 0.000 0 0 1 8 DG Q2' 8 no 100.0 100.0 1.294 1.294 0.000 4 0 no 0.000 0 0 1 8 DG Q2 26 no 100.0 100.0 1.944 1.944 0.000 1 0 no 0.000 0 0 1 9 DG Q2' 14 no 100.0 100.0 1.283 1.283 0.000 2 0 no 0.047 0 0 1 9 DG Q2 25 no 100.0 100.0 1.284 1.284 0.000 1 0 no 0.014 0 0 1 9 DG Q5' 13 no 100.0 0.0 0.000 1.948 1.948 2 0 yes 2.839 5 7 1 11 DG Q2' 7 no 100.0 100.0 1.834 1.834 0.000 4 0 no 0.060 0 0 1 11 DG Q2 24 no 100.0 100.0 1.396 1.396 0.000 1 0 no 0.026 0 0 1 12 DG Q2' 6 no 100.0 100.0 1.381 1.381 0.000 4 0 no 0.000 0 0 1 12 DG Q2 23 no 100.0 100.0 1.741 1.741 0.000 1 0 no 0.013 0 0 1 13 DG Q2' 12 no 100.0 100.0 1.173 1.173 0.000 2 0 no 0.000 0 0 1 13 DG Q2 22 no 100.0 100.0 1.271 1.271 0.000 1 0 no 0.003 0 0 1 13 DG Q5' 11 no 100.0 0.0 0.000 1.396 1.396 2 0 yes 2.793 4 5 1 15 DG Q2' 5 no 100.0 99.9 2.143 2.144 0.001 4 0 no 0.094 0 0 1 15 DG Q2 21 no 100.0 100.0 0.911 0.911 0.000 1 0 no 0.055 0 0 1 16 DG Q2' 4 no 100.0 100.0 1.232 1.232 0.000 4 0 no 0.000 0 0 1 16 DG Q2 20 no 100.0 100.0 1.616 1.617 0.000 1 0 no 0.018 0 0 1 17 DG Q2' 3 no 100.0 99.9 1.470 1.472 0.002 4 0 no 0.084 0 0 1 18 DT Q2' 19 no 100.0 99.7 0.894 0.896 0.003 1 0 no 0.121 0 0 stop_ save_
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