NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
396654 | 1sjr | 6177 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1sjr save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 24 _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 16 _Stereo_assign_list.Total_e_low_states 0.015 _Stereo_assign_list.Total_e_high_states 34.567 _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 46 VAL QG 1 no 100.0 100.0 15.153 15.156 0.003 27 1 no 0.055 0 0 1 47 LEU QB 15 no 87.5 99.8 0.178 0.179 0.000 5 0 no 0.023 0 0 1 48 ARG QB 7 no 100.0 100.0 0.570 0.570 0.000 7 0 no 0.000 0 0 1 53 ASN QB 6 no 87.5 100.0 1.337 1.337 0.000 7 0 no 0.005 0 0 1 60 LEU QB 12 no 100.0 100.0 0.424 0.425 0.000 6 0 no 0.026 0 0 1 61 ASP QB 11 no 100.0 100.0 0.698 0.698 0.000 6 0 no 0.000 0 0 1 64 HIS QB 17 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.007 0 0 1 67 PHE QB 3 no 50.0 100.0 0.058 0.058 0.000 10 3 no 0.000 0 0 1 69 LYS QB 10 no 100.0 99.5 1.897 1.906 0.009 6 0 no 0.092 0 0 1 70 PHE QB 4 no 100.0 100.0 0.071 0.071 0.000 9 2 no 0.004 0 0 1 73 VAL QG 2 no 100.0 100.0 9.872 9.875 0.003 19 1 no 0.075 0 0 1 74 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 79 PHE QB 21 no 100.0 100.0 0.112 0.112 0.000 2 0 no 0.001 0 0 1 86 GLN QB 14 no 100.0 100.0 0.126 0.126 0.000 5 0 no 0.002 0 0 1 89 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 101 LYS QB 8 no 100.0 100.0 0.244 0.244 0.000 7 1 no 0.000 0 0 1 102 LEU QB 13 no 100.0 100.0 2.371 2.371 0.000 5 0 no 0.014 0 0 1 104 LEU QD 22 no 43.8 99.9 0.024 0.024 0.000 1 0 no 0.009 0 0 1 116 LEU QD 20 no 93.8 100.0 0.504 0.504 0.000 2 0 no 0.000 0 0 1 120 PHE QB 19 no 100.0 100.0 0.457 0.457 0.000 3 0 no 0.000 0 0 1 130 TYR QB 9 no 100.0 100.0 0.009 0.009 0.000 6 0 no 0.000 0 0 1 134 LYS QB 18 no 100.0 100.0 0.076 0.076 0.000 3 0 no 0.009 0 0 1 136 ARG QB 5 no 100.0 100.0 0.343 0.343 0.000 7 0 no 0.000 0 0 1 138 TYR QB 16 no 100.0 100.0 0.028 0.028 0.000 5 1 no 0.002 0 0 stop_ save_
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