NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
415642 | 2dc2 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dc2 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 94 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 1.1 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 0.322 _Stereo_assign_list.Total_e_high_states 0.865 _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 11 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 12 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 13 VAL QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 LYS QE 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0 1 17 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 18 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0 1 20 HIS QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 21 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0 1 22 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0 1 23 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 23 LEU QD 50 no 100.0 0.0 0.000 0.155 0.155 6 2 yes 1.129 1 3 1 24 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 25 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 SER QB 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.027 0 0 1 27 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 29 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0 1 30 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 31 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0 1 33 HIS QB 13 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 34 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 VAL QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 36 PRO QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0 1 36 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 36 PRO QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 38 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 38 LEU QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 SER QB 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 41 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 42 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0 1 43 HIS QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 44 PRO QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 44 PRO QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 46 GLN QB 9 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 46 GLN QE 4 no 5.0 100.0 0.012 0.012 0.000 14 4 no 0.000 0 0 1 47 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 ARG QD 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0 1 50 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 52 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 53 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 54 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0 1 54 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 55 HIS QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 57 GLY QA 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 58 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 61 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0 1 64 ASN QB 8 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 64 ASN QD 2 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0 1 65 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 67 ASN QD 16 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 68 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 68 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 ARG QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 69 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 72 LYS QB 15 no 100.0 100.0 0.501 0.501 0.000 9 0 no 0.000 0 0 1 73 HIS QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 74 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 75 GLU QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 77 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 79 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 80 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 80 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 82 GLN QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 82 GLN QE 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.020 0 0 1 82 GLN QG 7 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.016 0 0 1 83 GLN QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0 1 83 GLN QE 1 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.036 0 0 1 83 GLN QG 6 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.091 0 0 1 84 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 84 ARG QD 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0 1 85 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 86 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0 1 87 ILE QG 5 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.008 0 0 1 88 GLU QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 88 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0 1 89 PHE QB 10 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0 1 89 PHE QE 73 no 70.0 15.5 0.030 0.195 0.165 3 2 no 0.833 0 1 1 90 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 90 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 91 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 92 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 93 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
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