NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
570385 | 2lun | 18532 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lun save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 41 _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 8 _Stereo_assign_list.Total_e_low_states 0.194 _Stereo_assign_list.Total_e_high_states 34.107 _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 41 no 100.0 100.0 2.611 2.611 0.000 1 0 no 0.001 0 0 1 1 G Q5' 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 2 G Q2 40 no 100.0 100.0 2.791 2.792 0.000 1 0 no 0.021 0 0 1 2 G Q5' 21 no 37.5 100.0 0.012 0.012 0.000 2 0 no 0.001 0 0 1 3 G Q2 39 no 100.0 100.0 1.613 1.613 0.000 1 0 no 0.009 0 0 1 3 G Q5' 20 no 25.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0 1 4 C Q4 38 no 100.0 100.0 1.200 1.200 0.000 1 0 no 0.013 0 0 1 4 C Q5' 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 A Q5' 18 no 25.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 G Q2 37 no 100.0 100.0 1.372 1.372 0.000 1 0 no 0.000 0 0 1 6 G Q5' 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 G Q2 36 no 75.0 100.0 0.042 0.042 0.000 1 0 no 0.000 0 0 1 9 A Q6 35 no 100.0 100.0 1.038 1.038 0.000 1 0 no 0.000 0 0 1 10 U Q5' 7 no 100.0 100.0 0.669 0.669 0.000 4 0 no 0.009 0 0 1 11 G Q2 34 no 100.0 100.0 1.738 1.738 0.000 1 0 no 0.016 0 0 1 11 G Q5' 9 no 100.0 100.0 0.418 0.419 0.000 3 0 no 0.019 0 0 1 12 C Q4 33 no 100.0 100.0 1.376 1.376 0.000 1 0 no 0.017 0 0 1 12 C Q5' 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 U Q5' 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 U Q5' 6 no 100.0 0.0 0.000 0.188 0.188 4 0 no 0.447 0 0 1 15 C Q5' 5 no 100.0 100.0 0.605 0.605 0.000 4 0 no 0.015 0 0 1 17 G Q2 32 no 100.0 99.9 3.202 3.205 0.003 1 0 no 0.069 0 0 1 17 G Q5' 14 no 50.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0 1 18 C Q4 31 no 100.0 99.9 3.225 3.228 0.003 1 0 no 0.069 0 0 1 18 C Q5' 4 no 100.0 100.0 0.468 0.469 0.000 4 0 no 0.019 0 0 1 19 A Q5' 13 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.046 0 0 1 19 A Q6 30 no 100.0 100.0 1.540 1.540 0.000 1 0 no 0.006 0 0 1 20 U Q5' 12 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 A Q5' 11 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 A Q6 29 no 62.5 99.3 0.035 0.035 0.000 1 0 no 0.032 0 0 1 23 C Q4 28 no 100.0 100.0 0.622 0.622 0.000 1 0 no 0.000 0 0 1 23 C Q5' 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 24 A Q5' 8 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 25 G Q2 26 no 100.0 100.0 2.084 2.084 0.000 1 0 no 0.031 0 0 1 25 G Q5' 3 no 100.0 100.0 0.136 0.136 0.000 4 0 no 0.000 0 0 1 26 C Q4 25 no 100.0 100.0 2.098 2.098 0.000 1 0 no 0.009 0 0 1 26 C Q5' 2 no 100.0 100.0 0.106 0.106 0.000 4 0 no 0.000 0 0 1 27 C Q4 24 no 100.0 100.0 2.365 2.365 0.000 1 0 no 0.016 0 0 1 27 C Q5' 1 no 100.0 100.0 0.143 0.143 0.000 4 0 no 0.000 0 0 1 28 C Q4 23 no 100.0 100.0 2.398 2.398 0.000 1 0 no 0.008 0 0 1 28 C Q5' 10 no 25.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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