NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
426978 | 2hgk | 15327 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2hgk save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 60 _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 0.016 _Stereo_assign_list.Total_e_high_states 79.523 _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 7 VAL QG 12 no 100.0 100.0 8.663 8.663 0.000 23 5 no 0.027 0 0 1 8 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 LEU QD 13 no 100.0 100.0 4.034 4.034 0.000 17 0 no 0.020 0 0 1 10 GLN QG 21 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0 1 11 LEU QD 1 no 100.0 100.0 7.129 7.129 0.000 52 18 no 0.030 0 0 1 12 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 GLN QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 15 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 LEU QD 3 no 100.0 100.0 1.786 1.787 0.001 39 10 no 0.067 0 0 1 18 LEU QD 16 no 100.0 100.0 3.140 3.140 0.000 10 2 no 0.000 0 0 1 19 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 21 HIS QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 HIS QB 29 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 24 TRP QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.061 0 0 1 34 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0 1 36 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 PRO QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0 1 47 PRO QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 47 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 LEU QD 46 no 25.0 100.0 0.030 0.030 0.000 2 0 no 0.000 0 0 1 54 VAL QG 6 no 100.0 100.0 8.138 8.142 0.004 30 3 no 0.129 0 0 1 55 LEU QD 8 no 100.0 100.0 1.569 1.570 0.000 29 5 no 0.034 0 0 1 56 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 PRO QD 17 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.098 0 0 1 58 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 59 MET QB 32 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.002 0 0 1 59 MET QG 31 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 61 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0 1 62 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 62 LEU QD 9 no 100.0 100.0 2.465 2.467 0.001 29 6 no 0.061 0 0 1 63 LEU QD 5 no 100.0 100.0 7.602 7.602 0.000 31 3 no 0.035 0 0 1 64 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0 1 65 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 66 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 68 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 LEU QD 4 no 100.0 100.0 7.519 7.519 0.000 32 6 no 0.025 0 0 1 70 PRO QD 15 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.006 0 0 1 73 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0 1 75 VAL QG 7 no 100.0 100.0 6.866 6.866 0.000 30 4 no 0.028 0 0 1 77 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0 1 79 TYR QB 23 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 86 ASP QB 38 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.092 0 0 1 90 ARG QD 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 92 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.007 0 0 1 92 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0 1 94 LEU QD 11 no 100.0 100.0 1.090 1.090 0.000 23 3 no 0.006 0 0 1 96 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.024 0 0 1 96 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0 1 97 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 97 LEU QD 2 no 100.0 100.0 7.943 7.943 0.000 43 12 no 0.034 0 0 1 98 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 98 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0 1 99 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 100 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 100 LEU QD 10 no 100.0 100.0 5.402 5.402 0.000 26 7 no 0.026 0 0 1 101 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 103 LEU QD 14 no 100.0 100.0 6.131 6.131 0.000 16 2 no 0.046 0 0 stop_ save_
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