NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
394185 | 1r2u | 5975 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1r2u save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 64 _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 40 _Stereo_assign_list.Total_e_low_states 0.028 _Stereo_assign_list.Total_e_high_states 0.113 _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 2 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 2 ASN QD 9 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.083 0 0 1 5 TYR QB 27 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.039 0 0 1 9 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 11 GLN QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.080 0 0 1 12 LEU QB 63 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.071 0 0 1 12 LEU QD 31 no 27.5 100.0 0.079 0.079 0.000 3 0 no 0.000 0 0 1 15 GLU QB 24 no 2.5 0.0 0.000 0.003 0.003 4 0 no 0.134 0 0 1 16 GLN QE 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 ASN QB 4 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.068 0 0 1 18 ASN QD 29 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 19 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0 1 21 LYS QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0 1 21 LYS QD 64 no 12.5 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0 1 24 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 ASP QB 21 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.085 0 0 1 26 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.078 0 0 1 28 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 GLN QE 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 34 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 CYS QB 19 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.077 0 0 1 37 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 GLU QB 7 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.090 0 0 1 42 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 43 LYS QG 53 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.063 0 0 1 44 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 45 MET QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 MET QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0 1 47 MET QG 50 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0 1 48 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 49 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 GLN QE 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 ASN QB 8 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.033 0 0 1 51 ASN QD 28 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 52 PRO QB 47 no 100.0 12.3 0.000 0.004 0.003 2 0 no 0.097 0 0 1 55 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0 1 56 GLU QB 6 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 57 LEU QB 16 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.044 0 0 1 58 GLN QE 5 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 61 ILE QG 15 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.073 0 0 1 62 ASP QB 14 no 95.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0 1 63 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0 1 65 ASP QB 44 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0 1 67 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 72 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.040 0 0 1 73 ASP QB 13 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.052 0 0 1 74 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0 1 75 ASP QB 40 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.109 0 0 1 76 GLU QB 12 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.172 0 0 1 76 GLU QG 11 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.050 0 0 1 77 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 78 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 80 MET QB 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0 1 81 MET QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 81 MET QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 82 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 83 ARG QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0 1 85 MET QG 33 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.145 0 0 1 87 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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