NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
370484 | 1bsh | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bsh save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 69 _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 30 _Stereo_assign_list.Total_e_low_states 0.067 _Stereo_assign_list.Total_e_high_states 12.641 _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 HIS QB 7 no 96.7 100.0 1.446 1.446 0.000 8 0 no 0.073 0 0 1 6 LEU QD 3 no 100.0 94.5 0.719 0.761 0.042 13 1 no 0.254 0 0 1 7 ASP QB 11 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.014 0 0 1 8 VAL QG 39 no 80.0 100.0 0.009 0.009 0.000 3 0 no 0.000 0 0 1 10 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0 1 16 PHE QB 63 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.068 0 0 1 17 SER QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0 1 18 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0 1 19 LEU QD 13 no 100.0 100.0 2.471 2.471 0.000 6 0 no 0.018 0 0 1 20 VAL QG 1 no 100.0 99.4 2.931 2.949 0.018 25 1 no 0.218 0 0 1 21 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.072 0 0 1 24 GLN QG 69 no 3.3 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0 1 30 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 LEU QB 38 no 100.0 100.0 1.196 1.196 0.000 3 0 no 0.000 0 0 1 33 GLY QA 5 no 73.3 98.5 0.116 0.118 0.002 9 0 no 0.198 0 0 1 34 ILE QG 31 no 53.3 98.7 0.017 0.017 0.000 4 1 no 0.048 0 0 1 35 TYR QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 HIS QB 18 no 76.7 99.8 0.100 0.100 0.000 5 1 no 0.048 0 0 1 41 LEU QD 68 no 93.3 100.0 0.089 0.089 0.000 1 0 no 0.000 0 0 1 48 GLY QA 17 no 46.7 99.7 0.008 0.009 0.000 5 0 no 0.025 0 0 1 49 MET QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 49 MET QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 ILE QG 27 no 13.3 99.8 0.003 0.003 0.000 4 0 no 0.013 0 0 1 53 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 56 HIS QB 26 no 3.3 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 57 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 58 HIS QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 59 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 GLU QG 37 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.029 0 0 1 64 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 64 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 65 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 66 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 67 GLY QA 24 no 3.3 100.0 0.096 0.096 0.000 4 0 no 0.022 0 0 1 71 VAL QG 23 no 96.7 100.0 0.694 0.694 0.000 4 0 no 0.000 0 0 1 74 GLY QA 66 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.059 0 0 1 75 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 76 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 81 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 86 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 87 GLN QG 48 no 10.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0 1 88 ASP QB 10 no 10.0 98.6 0.027 0.027 0.000 7 0 no 0.086 0 0 1 89 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.069 0 0 1 93 ARG QD 47 no 16.7 100.0 0.026 0.026 0.000 2 0 no 0.000 0 0 1 95 MET QB 20 no 100.0 99.9 1.063 1.064 0.001 4 0 no 0.059 0 0 1 95 MET QG 9 no 100.0 7.0 0.000 0.000 0.000 8 4 no 0.060 0 0 1 100 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 100 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0 1 102 GLU QB 44 no 100.0 99.9 0.124 0.124 0.000 2 0 no 0.028 0 0 1 106 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 110 GLY QA 36 no 10.0 100.0 0.007 0.007 0.000 3 0 no 0.000 0 0 1 111 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 112 VAL QG 6 no 46.7 100.0 0.003 0.003 0.000 9 2 no 0.000 0 0 1 114 TYR QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 116 GLN QB 65 no 86.7 100.0 0.206 0.206 0.000 1 0 no 0.000 0 0 1 116 GLN QG 35 no 20.0 99.9 0.006 0.006 0.000 3 0 no 0.012 0 0 1 118 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 120 GLU QG 16 no 60.0 100.0 0.143 0.143 0.000 5 0 no 0.013 0 0 1 121 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 121 LEU QD 15 no 50.0 100.0 0.368 0.368 0.000 5 0 no 0.000 0 0 1 128 LEU QB 64 no 3.3 100.0 0.037 0.037 0.000 1 0 no 0.000 0 0 1 128 LEU QD 8 no 33.3 99.8 0.236 0.236 0.000 8 4 no 0.090 0 0 1 130 VAL QG 2 no 96.7 99.9 0.315 0.316 0.000 13 0 no 0.056 0 0 1 132 GLU QG 34 no 63.3 100.0 0.116 0.116 0.000 3 0 no 0.000 0 0 1 133 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 133 LEU QD 4 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.098 0 0 1 138 MET QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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