NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
559328 | 2m2d | 18908 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m2d save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 93 _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 35 _Stereo_assign_list.Total_e_low_states 0.000 _Stereo_assign_list.Total_e_high_states 4.445 _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 3 PRO QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 PHE QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 7 PRO QB 26 no 100.0 100.0 0.058 0.058 0.000 7 0 no 0.000 0 0 1 9 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 9 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 10 LEU QB 6 no 100.0 100.0 0.040 0.040 0.000 17 6 no 0.000 0 0 1 10 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0 1 11 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 12 VAL QG 3 no 100.0 100.0 0.634 0.634 0.000 34 6 no 0.000 0 0 1 14 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 15 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 17 ASN QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 ASN QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 22 CYS QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 23 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 29 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 PHE QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 LEU QB 15 no 54.3 100.0 0.248 0.248 0.000 10 2 no 0.000 0 0 1 33 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 34 ASN QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 TRP QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 36 TYR QB 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 37 ARG QB 21 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 37 ARG QD 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 37 ARG QG 25 no 100.0 100.0 0.328 0.328 0.000 7 0 no 0.000 0 0 1 38 MET QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 38 MET QG 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 39 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 PRO QD 38 no 94.3 100.0 0.064 0.064 0.000 5 0 no 0.000 0 0 1 41 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 ASN QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 45 ASP QB 16 no 97.1 100.0 0.412 0.412 0.000 9 0 no 0.035 0 0 1 46 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 47 LEU QB 12 no 100.0 100.0 0.154 0.154 0.000 11 4 no 0.000 0 0 1 47 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.000 0 0 1 51 PRO QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 55 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 56 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 57 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 59 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 62 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 62 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 64 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 65 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0 1 67 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 68 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0 1 70 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 72 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 ASP QB 10 no 77.1 100.0 0.063 0.063 0.000 13 2 no 0.000 0 0 1 74 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 75 HIS QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 76 MET QG 34 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 77 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 78 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0 1 79 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 83 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 83 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 85 ASP QB 11 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 86 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 87 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 89 TYR QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 90 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 92 GLY QA 24 no 28.6 100.0 0.064 0.064 0.000 7 0 no 0.000 0 0 1 94 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 95 SER QB 13 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 96 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 98 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 101 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 102 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 103 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 104 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 104 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 105 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 106 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 107 ARG QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 107 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 109 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 110 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 110 LEU QD 2 no 100.0 100.0 0.663 0.663 0.000 35 12 no 0.000 0 0 1 111 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 111 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 112 VAL QG 1 no 100.0 100.0 1.719 1.719 0.000 43 6 no 0.000 0 0 1 115 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 116 ARG QB 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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