NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
508325 | 2eos | 10157 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2eos save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 39 _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 20 _Stereo_assign_list.Total_e_low_states 0.004 _Stereo_assign_list.Total_e_high_states 99.897 _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 9 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 LYS QB 13 no 100.0 100.0 0.816 0.816 0.000 14 7 no 0.009 0 0 1 10 LYS QD 39 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 10 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 PRO QB 26 no 100.0 100.0 0.880 0.880 0.000 7 0 no 0.045 0 0 1 11 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0 1 11 PRO QG 22 no 100.0 100.0 0.442 0.442 0.000 8 0 no 0.000 0 0 1 12 TYR QB 9 no 100.0 100.0 0.607 0.607 0.000 16 10 no 0.005 0 0 1 13 PRO QB 30 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 13 PRO QD 14 no 100.0 99.9 1.497 1.498 0.001 13 7 no 0.079 0 0 1 13 PRO QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 CYS QB 3 no 100.0 100.0 1.221 1.222 0.000 29 4 no 0.030 0 0 1 15 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.007 0 0 1 16 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 17 CYS QB 17 no 100.0 100.0 2.049 2.049 0.000 10 0 no 0.020 0 0 1 18 GLY QA 29 no 100.0 100.0 3.354 3.354 0.000 5 1 no 0.032 0 0 1 20 ARG QB 11 no 100.0 100.0 2.740 2.741 0.001 15 6 no 0.048 0 0 1 20 ARG QD 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.009 0 0 1 20 ARG QG 12 no 100.0 100.0 1.315 1.315 0.000 14 2 no 0.000 0 0 1 21 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.008 0 0 1 22 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 ARG QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0 1 23 HIS QB 18 no 100.0 100.0 2.330 2.330 0.000 10 1 no 0.005 0 0 1 24 LEU QB 8 no 100.0 100.0 1.856 1.856 0.000 16 5 no 0.000 0 0 1 24 LEU QD 5 no 100.0 0.0 0.000 0.001 0.001 20 8 no 0.097 0 0 1 25 GLN QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 GLN QE 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 LEU QB 4 no 100.0 100.0 1.005 1.005 0.000 21 10 no 0.005 0 0 1 27 LEU QD 1 no 100.0 100.0 46.448 46.449 0.000 43 15 no 0.025 0 0 1 28 LYS QB 15 no 100.0 100.0 4.011 4.011 0.000 12 1 no 0.004 0 0 1 28 LYS QG 7 no 100.0 100.0 2.747 2.747 0.000 16 4 no 0.009 0 0 1 30 HIS QB 10 no 100.0 100.0 2.696 2.696 0.000 15 3 no 0.000 0 0 1 31 LEU QB 16 no 100.0 100.0 0.275 0.275 0.000 11 4 no 0.018 0 0 1 31 LEU QD 2 no 100.0 100.0 18.562 18.562 0.000 37 15 no 0.022 0 0 1 32 ARG QB 20 no 100.0 100.0 0.781 0.781 0.000 8 0 no 0.000 0 0 1 32 ARG QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0 1 33 ILE QG 19 no 100.0 100.0 1.269 1.269 0.000 8 0 no 0.000 0 0 1 34 HIS QB 6 no 100.0 100.0 2.992 2.992 0.000 16 3 no 0.001 0 0 1 38 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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