NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
369203 | 1b64 | 4117 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1b64 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 95 _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 0.249 _Stereo_assign_list.Total_e_high_states 0.249 _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 LYS QB 56 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.158 0 0 1 5 LYS QG 32 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.077 0 0 1 6 SER QB 5 no 100.0 0.0 0.000 0.003 0.003 16 8 no 0.138 0 0 1 7 SER QB 31 no 0.0 0.0 0.000 0.003 0.003 8 0 no 0.184 0 0 1 8 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 9 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 9 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 22 16 no 0.000 0 0 1 10 LEU QB 80 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0 1 10 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 11 ASP QB 14 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.035 0 0 1 13 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.032 0 0 1 13 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 PRO QB 11 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 14 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 14 PRO QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 TRP QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 17 ASP QB 55 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.136 0 0 1 18 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 18 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0 1 20 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.050 0 0 1 21 MET QB 93 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.126 0 0 1 21 MET QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 23 LYS QB 8 no 0.0 0.0 0.000 0.034 0.034 14 8 no 0.386 0 0 1 23 LYS QD 37 no 100.0 0.0 0.000 0.046 0.046 8 4 no 0.386 0 0 1 24 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.081 0 0 1 24 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 25 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 25 GLU QG 92 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.105 0 0 1 26 GLU QG 76 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0 1 27 CYS QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 28 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 29 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0 1 29 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 30 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0 1 31 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 32 GLN QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 GLN QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 34 ASP QB 72 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.120 0 0 1 35 GLY QA 40 no 0.0 0.0 0.000 0.000 0.000 8 8 no 0.034 0 0 1 36 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0 1 38 TRP QB 71 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0 1 41 SER QB 7 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.035 0 0 1 42 LYS QB 70 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.116 0 0 1 42 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 43 LEU QB 49 no 100.0 0.0 0.000 0.025 0.025 6 0 no 0.191 0 0 1 43 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 44 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 12 12 no 0.000 0 0 1 45 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.023 0 0 1 45 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 50 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.071 0 0 1 51 LYS QG 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 52 LYS QB 12 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.002 0 0 1 52 LYS QE 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 52 LYS QG 59 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.091 0 0 1 53 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 54 GLN QB 2 no 0.0 0.0 0.000 0.016 0.016 20 16 no 0.301 0 0 1 54 GLN QE 25 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 54 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 55 ILE QG 10 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.019 0 0 1 56 GLN QB 21 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.090 0 0 1 56 GLN QG 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 57 CYS QB 17 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.177 0 0 1 58 VAL QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 60 GLU QB 57 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.071 0 0 1 60 GLU QG 34 no 0.0 0.0 0.000 0.001 0.001 8 4 no 0.106 0 0 1 61 ASP QB 47 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.051 0 0 1 62 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 65 GLY QA 86 no 0.0 0.0 0.000 0.013 0.013 2 0 no 0.294 0 0 1 67 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 68 MET QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0 1 68 MET QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 69 LEU QB 44 no 0.0 0.0 0.000 0.028 0.028 6 0 no 0.145 0 0 1 69 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 70 GLU QB 65 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0 1 70 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0 1 71 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 72 GLN QB 28 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.100 0 0 1 76 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.028 0 0 1 77 GLU QB 62 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.165 0 0 1 78 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 TYR QB 9 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.125 0 0 1 80 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0 1 81 GLN QB 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 81 GLN QE 82 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 81 GLN QG 3 no 100.0 0.0 0.000 0.002 0.002 16 0 no 0.083 0 0 1 83 MET QB 6 no 0.0 0.0 0.000 0.001 0.001 14 4 no 0.107 0 0 1 83 MET QG 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 84 ASP QB 18 no 0.0 0.0 0.000 0.018 0.018 10 4 no 0.135 0 0 1 88 PHE QB 43 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.102 0 0 1 89 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0 1 90 LYS QB 41 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.161 0 0 1 91 ILE QG 27 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.097 0 0 stop_ save_
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