NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
486526 | 7hsc | 4497 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_7hsc save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 29 _Stereo_assign_list.Swap_count 4 _Stereo_assign_list.Swap_percentage 13.8 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 1 _Stereo_assign_list.Total_e_low_states 0.288 _Stereo_assign_list.Total_e_high_states 27.592 _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 10 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 12 VAL QG 9 no 100.0 100.0 3.060 3.060 0.000 38 2 no 0.000 0 0 1 15 LEU QD 10 yes 100.0 100.0 0.470 0.470 0.000 34 4 no 0.000 0 0 1 17 LEU QD 17 yes 100.0 100.0 0.179 0.179 0.000 24 2 no 0.000 0 0 1 18 GLY QA 12 no 100.0 0.0 0.000 0.000 0.000 28 8 no 0.000 0 0 1 23 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 24 GLY QA 25 no 100.0 0.0 0.000 0.009 0.009 12 0 no 0.097 0 0 1 25 VAL QG 14 no 100.0 0.0 0.000 0.011 0.011 27 4 no 0.105 0 0 1 28 VAL QG 5 no 100.0 100.0 2.045 2.045 0.000 48 2 no 0.000 0 0 1 29 LEU QD 1 yes 100.0 100.0 3.382 3.382 0.000 57 6 no 0.000 0 0 1 53 GLY QA 18 no 100.0 0.0 0.000 0.001 0.001 22 8 no 0.023 0 0 1 54 VAL QG 16 no 100.0 100.0 0.368 0.368 0.000 26 4 no 0.000 0 0 1 55 LEU QD 15 no 100.0 100.0 1.603 1.603 0.000 26 0 no 0.000 0 0 1 58 VAL QG 7 no 100.0 100.0 0.343 0.343 0.000 46 5 no 0.000 0 0 1 61 GLY QA 11 no 100.0 0.0 0.000 0.258 0.258 28 4 no 0.491 0 0 1 71 LEU QD 13 no 100.0 100.0 4.025 4.025 0.000 27 2 no 0.000 0 0 1 72 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 19 2 no 0.000 0 0 1 73 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 20 2 no 0.008 0 0 1 77 LEU QD 3 yes 100.0 100.0 4.022 4.022 0.000 50 0 no 0.000 0 0 1 79 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 86 GLY QA 21 no 100.0 0.0 0.000 0.006 0.006 18 0 no 0.078 0 0 1 87 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0 1 92 VAL QG 8 no 100.0 100.0 0.004 0.004 0.000 40 3 no 0.000 0 0 1 100 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0 1 102 LEU QD 2 no 100.0 100.0 2.700 2.700 0.000 53 8 no 0.000 0 0 1 104 VAL QG 6 no 100.0 100.0 0.272 0.272 0.000 46 4 no 0.000 0 0 1 107 VAL QG 4 no 100.0 100.0 4.830 4.830 0.000 50 2 no 0.000 0 0 1 112 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 18 2 no 0.000 0 0 1 124 GLY QA 27 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.045 0 0 stop_ save_
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