NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
406249 | 1xhj | 6355 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xhj save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 81 _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 10 _Stereo_assign_list.Total_e_low_states 0.071 _Stereo_assign_list.Total_e_high_states 0.513 _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 4 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.053 0 0 1 5 ASN QD 62 no 80.0 100.0 0.262 0.262 0.000 4 3 no 0.012 0 0 1 6 PRO QB 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 8 MET QB 22 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 10 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 11 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 11 GLN QE 44 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 11 GLN QG 34 no 60.0 100.0 0.088 0.088 0.000 8 4 no 0.000 0 0 1 12 VAL QG 1 no 100.0 0.0 0.000 0.052 0.052 26 8 no 0.265 0 0 1 15 VAL QG 8 no 100.0 0.0 0.000 0.001 0.001 14 2 no 0.095 0 0 1 16 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 18 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 20 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 21 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 23 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.063 0 0 1 24 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 24 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 25 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0 1 25 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 26 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 27 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 28 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 29 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 30 CYS QB 10 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 32 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.000 0 0 1 34 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.049 0 0 1 35 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.000 0 0 1 36 GLU QB 55 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0 1 36 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.044 0 0 1 38 GLY QA 9 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.037 0 0 1 39 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 40 VAL QG 5 no 100.0 0.0 0.000 0.002 0.002 15 4 no 0.147 0 0 1 41 LYS QB 3 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.049 0 0 1 41 LYS QE 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 42 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.010 0 0 1 43 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0 1 44 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 45 HIS QB 18 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.049 0 0 1 46 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 48 CYS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 52 PRO QB 52 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.144 0 0 1 56 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.027 0 0 1 58 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 59 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 59 LYS QE 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 59 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 61 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 62 ILE QG 37 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.156 0 0 1 64 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 66 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 66 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 67 HIS QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 68 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 68 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0 1 69 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 71 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0 1 71 PRO QG 49 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.135 0 0 1 72 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 73 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 74 ILE QG 11 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.037 0 0 1 76 VAL QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 77 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 77 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 78 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 78 GLN QE 4 no 90.0 85.7 0.001 0.001 0.000 15 4 no 0.091 0 0 1 78 GLN QG 7 no 50.0 100.0 0.092 0.092 0.000 15 7 no 0.008 0 0 1 79 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 80 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0 1 81 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 82 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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