NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
444553 | 2khp | 16264 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2khp save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 88 _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 0.051 _Stereo_assign_list.Total_e_high_states 53.398 _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 5 MET QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0 1 5 MET QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 VAL QG 1 no 100.0 100.0 16.266 16.266 0.000 29 0 no 0.023 0 0 1 9 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 10 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 13 ARG QB 7 no 100.0 0.0 0.000 0.000 0.000 14 12 no 0.059 0 0 1 13 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.046 0 0 1 13 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0 1 14 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.016 0 0 1 16 CYS QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 17 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 PRO QG 35 no 100.0 100.0 2.107 2.107 0.000 8 0 no 0.002 0 0 1 18 TYR QB 49 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 19 CYS QB 14 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.068 0 0 1 21 ARG QD 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0 1 21 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0 1 23 LYS QE 34 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.050 0 0 1 23 LYS QG 9 no 100.0 100.0 1.347 1.347 0.000 13 0 no 0.033 0 0 1 25 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0 1 25 LEU QD 5 no 0.0 0.0 0.000 0.001 0.001 14 0 no 0.063 0 0 1 26 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 26 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 28 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0 1 29 LYS QE 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0 1 32 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0 1 34 ASN QD 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0 1 35 GLU QB 21 no 100.0 100.0 5.410 5.410 0.000 10 0 no 0.013 0 0 1 35 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.027 0 0 1 36 ILE QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0 1 39 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.059 0 0 1 42 PRO QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 42 PRO QG 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 43 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 43 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 44 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0 1 44 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 45 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 47 GLU QG 3 no 100.0 100.0 2.478 2.478 0.000 15 0 no 0.024 0 0 1 48 MET QB 28 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.162 0 0 1 49 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.042 0 0 1 49 GLN QE 22 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.046 0 0 1 50 GLU QB 51 no 100.0 100.0 1.187 1.187 0.000 5 0 no 0.017 0 0 1 50 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 51 ARG QD 13 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.010 0 0 1 51 ARG QG 27 no 100.0 100.0 2.134 2.134 0.000 8 0 no 0.021 0 0 1 52 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 54 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0 1 55 ASN QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 PHE QB 56 no 100.0 100.0 1.003 1.004 0.000 4 0 no 0.079 0 0 1 58 PRO QB 8 no 100.0 100.0 0.985 0.985 0.000 13 0 no 0.034 0 0 1 58 PRO QD 2 no 100.0 100.0 1.112 1.112 0.000 17 2 no 0.041 0 0 1 58 PRO QG 17 no 100.0 100.0 1.972 1.972 0.000 11 0 no 0.019 0 0 1 59 GLN QB 26 no 100.0 0.0 0.000 0.019 0.019 8 0 no 0.220 0 0 1 59 GLN QE 42 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.253 0 0 1 60 ILE QG 77 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.141 0 0 1 63 GLY QA 25 no 100.0 100.0 0.446 0.446 0.000 8 0 no 0.000 0 0 1 65 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.003 0 0 1 66 HIS QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 67 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 68 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 CYS QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0 1 71 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0 1 73 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0 1 74 TYR QB 39 no 100.0 100.0 1.491 1.491 0.000 7 0 no 0.008 0 0 1 76 LEU QB 15 no 100.0 100.0 3.155 3.155 0.000 12 1 no 0.000 0 0 1 76 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 77 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 78 ASP QB 16 no 100.0 100.0 0.635 0.635 0.000 11 0 no 0.028 0 0 1 79 GLU QB 12 no 100.0 99.9 3.179 3.182 0.003 12 0 no 0.157 0 0 1 79 GLU QG 6 no 100.0 99.9 1.313 1.314 0.001 14 1 no 0.092 0 0 1 81 LYS QB 4 no 100.0 100.0 3.788 3.789 0.001 15 2 no 0.092 0 0 1 82 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 85 LEU QB 10 no 100.0 100.0 3.341 3.341 0.000 13 2 no 0.043 0 0 1 85 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.004 0 0 1 86 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 86 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.063 0 0 1 87 LYS QB 18 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.012 0 0 1 87 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 89 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0 1 91 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 92 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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