NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
543061 | 2lse | 18429 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lse save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 71 _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 0.033 _Stereo_assign_list.Total_e_high_states 5.642 _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 1 MET QG 29 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.176 0 0 1 5 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0 1 7 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0 1 8 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0 1 9 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 12 LEU QD 18 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.142 0 0 1 13 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 ILE QG 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 16 LEU QB 10 no 100.0 100.0 0.323 0.323 0.000 9 0 no 0.000 0 0 1 16 LEU QD 1 no 100.0 0.0 0.000 0.004 0.004 22 0 no 0.222 0 0 1 17 ASP QB 28 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.186 0 0 1 18 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 VAL QG 2 no 0.0 0.0 0.000 0.004 0.004 18 0 no 0.163 0 0 1 24 PRO QD 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 24 PRO QG 41 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0 1 25 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 29 GLU QG 27 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.240 0 0 1 31 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 GLU QG 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0 1 34 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.037 0 0 1 36 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 37 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 38 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0 1 42 LEU QB 20 no 95.0 100.0 0.407 0.407 0.000 8 2 no 0.000 0 0 1 42 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 44 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 48 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 49 ASN QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 ILE QG 7 no 100.0 100.0 0.747 0.747 0.000 11 0 no 0.032 0 0 1 52 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 53 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 PHE QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 55 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 ASP QB 51 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.125 0 0 1 57 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 62 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 LYS QG 35 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.083 0 0 1 66 PRO QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 67 ASN QD 71 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.054 0 0 1 69 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 70 MET QB 30 no 100.0 100.0 1.662 1.662 0.000 6 2 no 0.054 0 0 1 71 GLU QB 25 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.057 0 0 1 71 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 72 GLN QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 73 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 74 LEU QB 5 no 80.0 99.9 2.471 2.474 0.003 12 0 no 0.133 0 0 1 74 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0 1 75 GLU QG 22 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.232 0 0 1 76 GLU QB 12 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.165 0 0 1 76 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0 1 77 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 80 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0 1 80 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0 1 81 LEU QD 11 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.135 0 0 1 87 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 87 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 88 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 89 PRO QD 9 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.057 0 0 1 89 PRO QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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