NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
468593 | 1a5e | 4086 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1a5e save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 83 _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 18 _Stereo_assign_list.Total_e_low_states 0.249 _Stereo_assign_list.Total_e_high_states 0.272 _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 14 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0 1 15 TRP QB 17 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.090 0 0 1 16 LEU QD 82 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.160 0 0 1 23 GLY QA 16 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.143 0 0 1 25 VAL QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0 1 31 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 32 LEU QB 4 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 32 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 33 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0 1 33 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0 1 35 GLY QA 39 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.083 0 0 1 39 ASN QB 7 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.063 0 0 1 39 ASN QD 18 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.028 0 0 1 41 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 44 TYR QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 45 GLY QA 14 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.134 0 0 1 49 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 GLN QE 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 55 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 SER QB 1 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.017 0 0 1 58 ARG QD 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0 1 59 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 61 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 62 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 62 LEU QD 75 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.091 0 0 1 64 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 LEU QD 73 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.107 0 0 1 66 HIS QB 33 no 100.0 0.0 0.000 0.100 0.100 4 0 no 0.390 0 0 1 67 GLY QA 32 no 0.0 0.0 0.000 0.052 0.052 4 0 no 0.255 0 0 1 71 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 ASP QB 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 75 PRO QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 75 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 78 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 82 VAL QG 5 no 50.0 89.2 0.013 0.014 0.002 9 0 no 0.133 0 0 1 84 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0 1 87 ARG QD 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0 1 88 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 89 GLY QA 3 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.055 0 0 1 90 PHE QB 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 91 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 91 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 92 ASP QB 2 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 94 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 94 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 95 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 96 VAL QG 29 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.203 0 0 1 97 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 98 HIS QB 9 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.082 0 0 1 101 GLY QA 28 no 50.0 53.6 0.010 0.019 0.009 4 0 no 0.145 0 0 1 103 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 103 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0 1 104 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 104 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 105 ASP QB 6 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.111 0 0 1 106 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 108 ASP QB 26 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0 1 110 TRP QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 111 GLY QA 58 no 0.0 0.0 0.000 0.039 0.039 2 0 no 0.235 0 0 1 113 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 114 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 116 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 117 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 119 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0 1 120 GLU QB 54 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0 1 120 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 121 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 121 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 122 GLY QA 23 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.054 0 0 1 123 HIS QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 129 TYR QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 131 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0 1 131 ARG QD 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 142 HIS QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 144 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0 1 145 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 149 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 150 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0 1 151 PRO QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 154 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 155 PRO QD 19 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0 stop_ save_
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