NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
457244 | 2krx | 16652 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2krx save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 79 _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 0.072 _Stereo_assign_list.Total_e_high_states 172.570 _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 PRO QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0 1 5 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 5 LEU QD 22 no 100.0 99.5 1.952 1.961 0.009 13 2 no 0.153 0 0 1 6 MET QG 75 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.088 0 0 1 7 TYR QB 63 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.134 0 0 1 8 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0 1 9 GLN QE 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0 1 12 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 13 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.067 0 0 1 14 VAL QG 10 no 100.0 100.0 15.458 15.458 0.000 30 7 no 0.044 0 0 1 15 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 15 LEU QD 27 no 100.0 99.9 3.530 3.533 0.003 12 2 no 0.192 0 0 1 18 ASN QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0 1 19 GLN QE 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0 1 24 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.016 0 0 1 24 LEU QD 9 no 100.0 99.9 6.083 6.087 0.004 32 12 no 0.107 0 0 1 27 ILE QG 25 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 28 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.055 0 0 1 28 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 29 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 1 29 LEU QD 2 no 100.0 100.0 18.782 18.783 0.000 54 22 no 0.059 0 0 1 30 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.005 0 0 1 30 LEU QD 3 no 100.0 100.0 14.388 14.392 0.004 43 10 no 0.089 0 0 1 33 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 33 LEU QD 1 no 100.0 100.0 24.569 24.575 0.005 57 22 no 0.164 0 0 1 34 LYS QE 26 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.089 0 0 1 34 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0 1 36 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 36 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.100 0 0 1 37 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 37 LEU QD 5 no 100.0 100.0 29.180 29.183 0.003 37 16 no 0.091 0 0 1 38 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.023 0 0 1 38 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.029 0 0 1 39 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.076 0 0 1 42 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.020 0 0 1 44 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 LEU QD 12 no 100.0 100.0 2.119 2.119 0.000 28 10 no 0.036 0 0 1 46 PRO QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 46 PRO QD 19 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.042 0 0 1 46 PRO QG 40 no 65.0 100.0 0.014 0.014 0.000 9 4 no 0.000 0 0 1 47 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 47 LEU QD 23 no 100.0 100.0 4.130 4.132 0.001 13 5 no 0.094 0 0 1 48 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 49 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 49 LEU QD 6 no 100.0 100.0 9.026 9.027 0.001 35 13 no 0.071 0 0 1 50 GLN QE 31 no 25.0 98.8 0.079 0.080 0.001 11 2 no 0.094 0 0 1 50 GLN QG 32 no 85.0 99.9 0.479 0.479 0.000 11 3 no 0.072 0 0 1 51 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 52 LEU QB 15 no 100.0 0.0 0.000 0.001 0.001 20 8 no 0.055 0 0 1 52 LEU QD 8 no 100.0 100.0 8.000 8.003 0.003 32 9 no 0.077 0 0 1 53 ASP QB 70 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.149 0 0 1 55 LEU QB 20 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.170 0 0 1 55 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.030 0 0 1 56 PRO QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 56 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 56 PRO QG 48 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.080 0 0 1 58 GLN QB 30 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.058 0 0 1 58 GLN QE 17 no 100.0 99.8 0.963 0.965 0.002 17 8 no 0.104 0 0 1 58 GLN QG 16 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.000 0 0 1 60 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 60 GLN QE 33 no 0.0 0.0 0.000 0.001 0.001 10 0 no 0.074 0 0 1 62 LEU QB 43 no 0.0 0.0 0.000 0.000 0.000 8 2 no 0.056 0 0 1 62 LEU QD 4 no 100.0 99.9 2.613 2.617 0.004 37 14 no 0.159 0 0 1 63 ILE QG 28 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.064 0 0 1 64 ASP QB 47 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.092 0 0 1 66 SER QB 69 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.124 0 0 1 69 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 69 LEU QD 13 no 100.0 99.9 5.303 5.306 0.003 25 11 no 0.100 0 0 1 70 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 71 VAL QG 7 no 100.0 100.0 13.350 13.352 0.002 34 10 no 0.079 0 0 1 72 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 74 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 75 LYS QB 35 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.108 0 0 1 77 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 77 LEU QD 11 no 100.0 100.0 10.466 10.468 0.001 28 10 no 0.087 0 0 1 79 TRP QB 64 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 82 VAL QG 24 no 100.0 99.8 2.012 2.016 0.004 12 0 no 0.154 0 0 1 83 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
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