NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
572244 | 2m45 | 18986 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m45 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 78 _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 0.086 _Stereo_assign_list.Total_e_high_states 0.086 _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 6 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 1 11 ASP QB 57 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.083 0 0 1 12 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 MET QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 MET QG 55 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0 1 19 LYS QB 27 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.088 0 0 1 20 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 24 ARG QG 54 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.079 0 0 1 25 GLU QB 33 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.087 0 0 1 25 GLU QG 74 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.091 0 0 1 26 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 26 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 27 MET QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 MET QG 32 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.086 0 0 1 28 MET QG 11 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.080 0 0 1 29 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 29 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 30 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 31 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 GLU QB 31 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.097 0 0 1 33 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0 1 34 ILE QG 30 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.077 0 0 1 35 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0 1 37 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.040 0 0 1 37 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 39 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 42 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0 1 42 GLU QG 49 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.094 0 0 1 43 CYS QB 22 no 0.0 0.0 0.000 0.002 0.002 10 4 no 0.081 0 0 1 45 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 LYS QD 68 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.085 0 0 1 46 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 47 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0 1 48 ASP QB 6 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.096 0 0 1 49 ILE QG 47 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.084 0 0 1 50 LEU QB 46 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.056 0 0 1 50 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 51 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 GLU QB 19 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.069 0 0 1 52 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.071 0 0 1 54 GLN QG 18 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.017 0 0 1 55 GLN QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0 1 56 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 59 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0 1 59 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 62 ASN QB 10 no 100.0 0.0 0.000 0.008 0.008 12 0 no 0.096 0 0 1 64 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 GLU QG 21 no 0.0 0.0 0.000 0.007 0.007 10 4 no 0.091 0 0 1 65 LYS QG 45 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.088 0 0 1 66 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 67 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 67 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0 1 69 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 70 MET QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 MET QG 9 no 100.0 0.0 0.000 0.005 0.005 12 0 no 0.088 0 0 1 71 ARG QB 17 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.088 0 0 1 71 ARG QD 8 no 100.0 0.0 0.000 0.004 0.004 12 0 no 0.087 0 0 1 71 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 72 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.085 0 0 1 75 ILE QG 42 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.086 0 0 1 76 ILE QG 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 77 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 78 GLU QB 60 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.065 0 0 1 78 GLU QG 15 no 0.0 0.0 0.000 0.007 0.007 10 0 no 0.092 0 0 1 80 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 80 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 81 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 82 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 84 TYR QB 2 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0 1 85 LYS QB 20 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.096 0 0 1 85 LYS QE 26 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.083 0 0 1 85 LYS QG 12 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.081 0 0 1 86 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 86 LYS QE 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 86 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 87 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0 stop_ save_
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