NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
379102 | 1hqb | 4603 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1hqb save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 82 _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 1 _Stereo_assign_list.Total_e_low_states 0.137 _Stereo_assign_list.Total_e_high_states 0.137 _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 5 ILE QG 48 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.039 0 0 1 6 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0 1 6 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 7 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 7 ASN QD 38 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.036 0 0 1 8 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0 1 9 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 10 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 10 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 1 11 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0 1 12 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 13 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 16 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 20 ASP QB 44 no 100.0 0.0 0.000 0.030 0.030 8 4 no 0.172 0 0 1 21 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 22 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 23 LYS QD 74 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 24 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 24 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 25 ASN QD 73 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 27 ASP QB 42 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.063 0 0 1 28 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0 1 29 ASN QB 18 no 100.0 0.0 0.000 0.015 0.015 12 4 no 0.122 0 0 1 29 ASN QD 16 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0 1 30 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0 1 31 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 32 GLU QB 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 32 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 35 LEU QB 15 no 100.0 0.0 0.000 0.004 0.004 14 4 no 0.063 0 0 1 35 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 36 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 1 37 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 39 MET QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 42 VAL QG 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 43 GLN QB 12 no 100.0 0.0 0.000 0.003 0.003 16 8 no 0.042 0 0 1 43 GLN QE 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 44 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 45 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 45 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0 1 46 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 46 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 47 GLU QB 11 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0 1 48 LEU QB 34 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.026 0 0 1 49 GLN QE 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 51 GLN QB 33 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.068 0 0 1 51 GLN QE 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 GLN QG 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 52 PHE QB 10 no 100.0 0.0 0.000 0.003 0.003 16 8 no 0.050 0 0 1 53 GLY QA 65 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.032 0 0 1 54 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 55 ASP QB 64 no 100.0 0.0 0.000 0.023 0.023 4 0 no 0.147 0 0 1 57 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0 1 57 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 57 PRO QG 71 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 59 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 60 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0 1 62 ASP QB 40 no 100.0 0.0 0.000 0.008 0.008 8 4 no 0.089 0 0 1 63 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 65 GLU QB 60 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.092 0 0 1 65 GLU QG 17 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.026 0 0 1 66 TRP QB 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 67 ASP QB 6 no 100.0 0.0 0.000 0.015 0.015 16 4 no 0.123 0 0 1 69 PRO QD 1 no 100.0 0.0 0.000 0.000 0.000 26 8 no 0.000 0 0 1 69 PRO QG 79 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.063 0 0 1 70 ASN QB 5 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0 1 70 ASN QD 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 71 LYS QB 32 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.089 0 0 1 71 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 71 LYS QE 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0 1 71 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 73 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 75 LYS QB 14 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 75 LYS QD 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 75 LYS QE 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 76 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 20 16 no 0.000 0 0 1 77 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 78 GLN QE 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 80 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 1 80 GLN QE 9 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0 1 80 GLN QG 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 stop_ save_
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