NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
482320 | 1ne3 | 5620 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ne3 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 63 _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 0.023 _Stereo_assign_list.Total_e_high_states 0.023 _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 MET QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 1 MET QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 2 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.000 0 0 1 10 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 11 GLU QB 10 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.048 0 0 1 11 GLU QG 13 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.073 0 0 1 12 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0 1 13 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 13 LEU QD 2 no 100.0 0.0 0.000 0.004 0.004 26 16 no 0.230 0 0 1 14 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 MET QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 MET QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.042 0 0 1 24 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 24 GLN QE 38 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.230 0 0 1 24 GLN QG 16 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.064 0 0 1 25 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 26 LYS QB 7 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0 1 26 LYS QG 6 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.048 0 0 1 28 ARG QB 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 28 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 29 ILE QG 8 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.025 0 0 1 30 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0 1 30 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.040 0 0 1 32 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 34 ASP QB 3 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.000 0 0 1 35 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 35 LYS QG 5 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 1 36 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 37 ARG QB 15 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 37 ARG QD 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 37 ARG QG 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 38 ILE QG 9 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 39 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 42 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.042 0 0 1 43 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 MET QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 MET QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 45 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 47 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 48 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 48 ARG QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 49 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 49 GLU QG 14 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 50 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 51 ASP QB 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 52 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 53 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0 1 54 MET QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 55 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 55 LEU QD 17 no 0.0 0.0 0.000 0.014 0.014 10 4 no 0.185 0 0 1 56 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 59 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 65 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 68 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 stop_ save_
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