NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
458132 | 2ksi | 16665 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ksi save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 131 _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 0.172 _Stereo_assign_list.Total_e_high_states 1.681 _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 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 3 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 4 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 4 LYS QD 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 4 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 5 SER QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 ASP QB 101 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0 1 7 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0 1 7 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 8 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 11 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 11 LYS QE 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 12 ILE QG 46 no 100.0 97.7 0.209 0.214 0.005 7 0 no 0.136 0 0 1 14 LYS QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0 1 16 LEU QB 19 no 0.0 0.0 0.000 0.018 0.018 10 4 no 0.147 0 0 1 16 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0 1 17 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0 1 17 GLU QG 53 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.171 0 0 1 18 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0 1 19 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 20 ASP QB 95 no 100.0 95.3 0.116 0.122 0.006 4 0 no 0.077 0 0 1 21 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 21 PRO QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 ASN QB 93 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.119 0 0 1 24 ARG QD 92 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.125 0 0 1 24 ARG QG 91 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.081 0 0 1 25 GLN QB 16 no 0.0 0.0 0.000 0.000 0.000 12 8 no 0.014 0 0 1 25 GLN QE 110 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 25 GLN QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 26 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 27 GLU QB 127 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0 1 27 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0 1 28 HIS QB 24 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.005 0 0 1 29 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 30 TYR QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 LYS QB 9 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0 1 31 LYS QE 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 31 LYS QG 88 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0 1 32 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 33 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 33 ARG QD 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 33 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 34 ILE QG 3 no 100.0 0.0 0.000 0.003 0.003 16 4 no 0.108 0 0 1 36 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 36 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 39 LYS QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 41 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 20 16 no 0.000 0 0 1 42 LYS QB 22 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 42 LYS QD 109 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 42 LYS QE 44 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0 1 42 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0 1 43 ASN QB 51 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.070 0 0 1 43 ASN QD 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 44 TRP QB 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 45 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 46 MET QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 46 MET QG 85 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.135 0 0 1 47 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.014 0 0 1 48 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 49 LYS QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 ASN QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 51 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 52 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 53 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 54 VAL QG 108 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 55 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 55 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 SER QB 30 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.055 0 0 1 57 ASP QB 82 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.124 0 0 1 58 ASP QB 45 no 100.0 96.4 1.183 1.227 0.044 7 0 no 0.207 0 0 1 61 GLU QG 14 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 64 LEU QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0 1 64 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 66 MET QG 107 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 67 GLU QB 50 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.081 0 0 1 67 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0 1 68 ASP QB 18 no 100.0 0.0 0.000 0.013 0.013 10 4 no 0.129 0 0 1 69 ASP QB 49 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.120 0 0 1 71 MET QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 71 MET QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 72 PHE QB 79 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.053 0 0 1 74 ILE QG 78 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.104 0 0 1 75 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 77 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0 1 79 LEU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 80 PRO QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0 1 80 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 82 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0 1 83 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 85 MET QB 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.023 0 0 1 87 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 87 GLN QE 106 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 87 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 88 ASP QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 89 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 89 LYS QE 105 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 89 LYS QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 90 MET QB 8 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.009 0 0 1 90 MET QG 74 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.095 0 0 1 91 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0 1 91 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 92 VAL QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 93 ASP QB 27 no 100.0 0.0 0.000 0.023 0.023 8 0 no 0.143 0 0 1 94 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 95 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.006 0 0 1 95 GLN QE 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0 1 95 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 96 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 97 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 97 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 98 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 98 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.000 0 0 1 100 PHE QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 101 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0 1 101 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 102 LEU QB 26 no 100.0 0.0 0.000 0.016 0.016 8 0 no 0.185 0 0 1 102 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 103 GLU QB 34 no 100.0 0.0 0.000 0.010 0.010 8 4 no 0.130 0 0 1 103 GLU QG 11 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.039 0 0 1 104 PRO QD 13 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 105 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 106 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 108 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 109 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 109 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0 stop_ save_
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