NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
384569 | 1kkg | 5093 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1kkg save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 70 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 1.4 _Stereo_assign_list.Model_count 16 _Stereo_assign_list.Total_e_low_states 0.482 _Stereo_assign_list.Total_e_high_states 1.319 _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 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 6 GLY QA 64 no 100.0 0.0 0.000 0.293 0.293 4 0 yes 0.567 0 11 1 8 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 8 PRO QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 13 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 13 GLN QE 21 no 100.0 0.0 0.000 0.006 0.006 10 0 no 0.103 0 0 1 13 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.039 0 0 1 14 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 15 MET QB 5 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0 1 16 GLN QB 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.021 0 0 1 16 GLN QE 41 no 100.0 0.0 0.000 0.007 0.007 8 2 no 0.109 0 0 1 16 GLN QG 56 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.154 0 0 1 17 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 21 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.060 0 0 1 23 LEU QB 18 no 100.0 0.0 0.000 0.037 0.037 10 0 no 0.312 0 0 1 24 GLN QE 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 ILE QG 11 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 28 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 28 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 30 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 31 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 34 MET QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0 1 35 MET QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.046 0 0 1 43 MET QB 37 no 100.0 0.0 0.000 0.042 0.042 8 0 no 0.313 0 0 1 45 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 46 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 47 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 49 TYR QB 35 no 100.0 0.0 0.000 0.044 0.044 8 0 no 0.361 0 0 1 51 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 51 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 52 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 54 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 56 PHE QB 25 no 100.0 88.9 0.001 0.002 0.000 10 2 no 0.069 0 0 1 58 ASN QB 24 no 100.0 100.0 0.001 0.001 0.000 10 2 no 0.069 0 0 1 58 ASN QD 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 60 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 61 ASP QB 13 no 37.5 56.1 0.008 0.014 0.006 12 2 no 0.083 0 0 1 62 GLU QB 32 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.089 0 0 1 63 ASP QB 23 no 37.5 59.5 0.008 0.013 0.005 10 2 no 0.083 0 0 1 65 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 66 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0 1 68 GLY QA 2 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0 1 72 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0 1 73 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 74 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 76 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 77 GLY QA 17 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.093 0 0 1 78 PHE QB 16 no 0.0 0.0 0.000 0.009 0.009 10 0 no 0.143 0 0 1 80 ARG QD 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0 1 82 LEU QB 4 no 100.0 0.0 0.000 0.004 0.004 14 0 no 0.097 0 0 1 82 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 83 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 84 GLY QA 15 no 100.0 0.0 0.000 0.012 0.012 10 0 no 0.167 0 0 1 87 MET QB 9 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 89 LEU QB 8 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.044 0 0 1 91 ILE QG 12 no 100.0 99.9 0.409 0.410 0.000 12 2 no 0.052 0 0 1 93 PRO QB 3 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.086 0 0 1 93 PRO QD 1 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0 1 93 PRO QG 40 no 100.0 98.3 0.409 0.417 0.007 8 2 no 0.192 0 0 1 94 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 98 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 100 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 101 ASN QB 14 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.035 0 0 1 101 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 103 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 107 MET QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 108 ARG QB 7 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.072 0 0 stop_ save_
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