NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
375085 | 1exl | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1exl 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 18 _Stereo_assign_list.Deassign_percentage 100.0 _Stereo_assign_list.Model_count 30 _Stereo_assign_list.Total_e_low_states 720.512 _Stereo_assign_list.Total_e_high_states 814.974 _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 DC Q2' 2 no 100.0 13.7 13.617 99.466 85.849 7 0 yes 4.938 210 210 1 2 DA Q2' 11 no 100.0 14.3 6.660 46.606 39.946 4 0 yes 4.786 120 120 1 3 DG Q2' 10 no 70.0 0.0 0.000 50.295 50.295 4 0 yes 4.793 120 120 1 4 DT Q2' 1 no 100.0 9.3 7.475 80.363 72.888 7 0 yes 4.441 210 210 1 7 DG Q2' 18 no 70.0 2.4 0.194 7.945 7.751 1 0 yes 3.131 30 30 1 8 DT Q2' 9 no 80.0 4.7 2.164 45.752 43.589 4 0 yes 4.355 120 120 1 9 DC Q2' 16 no 0.0 0.0 0.000 17.130 17.130 2 0 yes 3.406 60 60 1 10 DA Q2' 4 yes 100.0 2.0 1.159 57.964 56.805 5 0 yes 4.575 150 150 2 1 DG Q2' 14 no 100.0 34.0 13.863 40.736 26.874 3 0 yes 4.046 90 90 2 2 DT Q2' 8 no 80.0 0.0 0.000 53.615 53.615 4 0 yes 5.348 120 120 2 3 DG Q2' 15 no 0.0 0.0 0.000 21.124 21.124 2 0 yes 4.268 60 60 2 4 DA Q2' 7 no 100.0 29.2 17.836 61.155 43.319 4 0 yes 4.402 120 120 2 5 DC Q2' 6 no 100.0 23.9 9.661 40.394 30.733 4 0 yes 3.159 120 120 2 6 DT Q2' 3 no 100.0 13.0 8.930 68.949 60.019 5 0 yes 4.583 150 150 2 7 DC Q2' 5 no 76.7 0.0 0.000 35.823 35.823 4 0 yes 3.939 120 120 2 8 DA Q2' 13 no 100.0 11.8 5.514 46.644 41.130 3 0 yes 4.361 90 90 2 10 DT Q2' 17 yes 100.0 43.3 3.695 8.536 4.841 1 0 yes 2.291 30 30 2 11 DG Q2' 12 no 100.0 11.4 3.696 32.478 28.782 3 0 yes 4.254 90 90 stop_ save_
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