NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
509488 | 2yur | 11159 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yur save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 68 _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 0.017 _Stereo_assign_list.Total_e_high_states 119.984 _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 8 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0 1 9 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 11 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 12 ILE QG 42 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.140 0 0 1 13 PRO QB 41 no 100.0 100.0 2.442 2.442 0.000 6 0 no 0.018 0 0 1 13 PRO QD 6 no 100.0 99.9 1.186 1.187 0.001 17 0 no 0.121 0 0 1 14 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0 1 15 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 15 GLU QG 25 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.143 0 0 1 16 LEU QD 15 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.074 0 0 1 17 LEU QB 24 no 100.0 100.0 0.688 0.688 0.000 10 4 no 0.009 0 0 1 17 LEU QD 2 no 100.0 100.0 16.371 16.371 0.000 29 9 no 0.016 0 0 1 18 CYS QB 8 no 100.0 100.0 2.234 2.234 0.000 16 4 no 0.047 0 0 1 19 LEU QB 19 no 100.0 100.0 2.885 2.886 0.000 11 4 no 0.033 0 0 1 19 LEU QD 7 no 100.0 100.0 20.101 20.101 0.000 17 6 no 0.031 0 0 1 20 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 21 CYS QB 33 no 100.0 100.0 0.314 0.314 0.000 7 0 no 0.000 0 0 1 22 LYS QB 45 no 100.0 100.0 0.345 0.345 0.000 5 3 no 0.000 0 0 1 22 LYS QD 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0 1 22 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.071 0 0 1 23 ASP QB 50 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.133 0 0 1 24 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0 1 25 MET QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 25 MET QG 10 no 100.0 100.0 1.133 1.133 0.000 15 4 no 0.022 0 0 1 29 VAL QG 3 no 100.0 100.0 9.298 9.298 0.000 26 7 no 0.056 0 0 1 30 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0 1 31 ILE QG 12 no 100.0 100.0 1.836 1.836 0.000 14 4 no 0.012 0 0 1 32 PRO QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0 1 32 PRO QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 33 CYS QB 17 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.051 0 0 1 34 CYS QB 55 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.043 0 0 1 35 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 ASN QB 14 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.018 0 0 1 38 TYR QB 9 no 100.0 99.9 0.337 0.338 0.000 16 5 no 0.053 0 0 1 39 CYS QB 16 no 100.0 100.0 1.227 1.227 0.000 12 6 no 0.000 0 0 1 40 ASP QB 13 no 100.0 100.0 0.855 0.855 0.000 13 4 no 0.013 0 0 1 41 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 42 CYS QB 5 no 100.0 100.0 2.400 2.400 0.000 19 6 no 0.020 0 0 1 43 ILE QG 18 no 100.0 100.0 0.627 0.628 0.000 11 4 no 0.053 0 0 1 44 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.071 0 0 1 44 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 47 LEU QB 23 no 100.0 100.0 1.057 1.057 0.000 10 4 no 0.000 0 0 1 47 LEU QD 1 no 100.0 100.0 35.210 35.210 0.001 45 17 no 0.069 0 0 1 48 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0 1 48 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 49 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0 1 49 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0 1 50 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 51 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 HIS QB 28 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 55 CYS QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0 1 56 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0 1 56 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.015 0 0 1 56 PRO QG 20 no 100.0 100.0 1.542 1.542 0.000 10 0 no 0.024 0 0 1 58 CYS QB 44 no 100.0 100.0 1.035 1.035 0.000 5 2 no 0.043 0 0 1 60 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.051 0 0 1 60 GLN QG 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 61 ASN QB 34 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.144 0 0 1 63 VAL QG 11 no 0.0 0.0 0.000 0.001 0.001 14 4 no 0.083 0 0 1 64 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 65 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 65 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 65 PRO QG 58 no 100.0 100.0 0.637 0.637 0.000 3 2 no 0.018 0 0 1 66 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0 1 68 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.047 0 0 1 68 LEU QD 4 no 100.0 100.0 16.209 16.210 0.000 25 7 no 0.020 0 0 stop_ save_
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