NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
436595 | 2k1d | 15676 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k1d save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 64 _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 0.000 _Stereo_assign_list.Total_e_high_states 36.074 _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 40 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 47 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0 1 49 MET QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 HIS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.086 0 0 1 56 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 58 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0 1 60 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 62 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 ARG QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 64 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 65 TYR QB 9 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 67 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 68 ASN QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 MET QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 MET QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 ASN QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 1 75 GLN QB 30 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 75 GLN QE 12 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 76 VAL QG 3 no 100.0 100.0 12.606 12.606 0.000 16 1 no 0.012 0 0 1 88 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 92 HIS QB 8 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 95 VAL QG 4 no 100.0 100.0 2.400 2.400 0.000 15 0 no 0.007 0 0 1 96 ASN QB 7 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 96 ASN QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 97 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 99 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 100 LYS QB 13 no 100.0 100.0 0.644 0.644 0.000 5 0 no 0.002 0 0 1 104 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 109 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 110 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 111 GLU QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 112 ASN QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 112 ASN QD 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 113 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 115 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 115 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 117 ASP QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 118 VAL QG 2 no 100.0 100.0 7.451 7.451 0.000 16 1 no 0.001 0 0 1 119 LYS QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 119 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 120 MET QG 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 122 GLU QB 11 no 100.0 100.0 0.950 0.950 0.000 6 1 no 0.000 0 0 1 122 GLU QG 6 no 100.0 100.0 1.619 1.619 0.000 10 2 no 0.001 0 0 1 123 ARG QD 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 123 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 124 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.007 0 0 1 125 VAL QG 1 no 100.0 100.0 10.404 10.404 0.000 23 3 no 0.001 0 0 1 130 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 133 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 134 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 135 ARG QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 138 GLN QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 140 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 141 TYR QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 142 GLN QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 143 ARG QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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