NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
424677 | 2g1e | 6982 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2g1e save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 49 _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 0.029 _Stereo_assign_list.Total_e_high_states 76.103 _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 QB 26 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.022 0 0 1 1 MET QG 13 no 100.0 100.0 1.170 1.170 0.000 10 2 no 0.044 0 0 1 2 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0 1 4 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 6 TYR QB 27 no 100.0 100.0 2.100 2.100 0.000 6 3 no 0.000 0 0 1 7 TYR QB 20 no 100.0 100.0 0.363 0.363 0.000 7 1 no 0.011 0 0 1 10 LEU QB 5 no 100.0 100.0 2.771 2.773 0.001 13 5 no 0.092 0 0 1 10 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.058 0 0 1 12 PRO QB 47 no 100.0 100.0 0.612 0.612 0.000 2 0 no 0.000 0 0 1 13 ILE QG 12 no 100.0 100.0 2.724 2.725 0.000 11 2 no 0.041 0 0 1 16 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0 1 21 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0 1 26 LYS QB 7 no 100.0 100.0 2.409 2.409 0.000 12 0 no 0.026 0 0 1 27 ILE QG 9 no 100.0 100.0 2.796 2.796 0.000 11 0 no 0.031 0 0 1 30 LEU QB 24 no 100.0 100.0 1.192 1.192 0.000 6 0 no 0.071 0 0 1 34 LEU QB 11 no 100.0 100.0 0.846 0.846 0.000 11 2 no 0.043 0 0 1 34 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 35 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 VAL QG 8 no 100.0 100.0 10.533 10.533 0.000 11 0 no 0.025 0 0 1 38 TYR QB 2 no 100.0 99.9 1.842 1.843 0.002 16 3 no 0.077 0 0 1 42 PHE QB 1 no 100.0 99.9 3.011 3.013 0.002 18 3 no 0.083 0 0 1 45 GLN QG 10 no 100.0 100.0 1.995 1.995 0.000 11 2 no 0.008 0 0 1 47 TYR QB 31 no 100.0 100.0 3.298 3.299 0.002 4 0 no 0.071 0 0 1 52 LEU QD 23 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.104 0 0 1 53 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 ASN QB 14 no 100.0 99.7 2.937 2.946 0.008 10 4 no 0.178 0 0 1 56 VAL QG 3 no 100.0 100.0 7.580 7.581 0.001 15 1 no 0.058 0 0 1 57 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 58 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 LEU QB 19 no 100.0 100.0 3.754 3.754 0.000 7 0 no 0.010 0 0 1 61 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 GLY QA 15 no 100.0 100.0 7.119 7.120 0.001 9 0 no 0.051 0 0 1 71 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 71 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 72 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0 1 76 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 80 LYS QB 6 no 100.0 100.0 5.656 5.657 0.000 12 0 no 0.042 0 0 1 81 ILE QG 16 no 100.0 100.0 0.629 0.629 0.000 8 0 no 0.021 0 0 1 83 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 84 PHE QB 4 no 100.0 100.0 4.958 4.959 0.001 13 5 no 0.063 0 0 1 85 PRO QB 28 no 100.0 100.0 1.672 1.672 0.000 5 2 no 0.007 0 0 1 85 PRO QD 21 no 100.0 98.7 0.251 0.254 0.003 7 4 no 0.103 0 0 1 85 PRO QG 48 no 100.0 100.0 0.681 0.681 0.000 2 1 no 0.000 0 0 1 86 PRO QB 49 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 86 PRO QD 25 no 100.0 100.0 1.885 1.885 0.000 6 2 no 0.020 0 0 1 86 PRO QG 17 no 100.0 99.7 1.291 1.295 0.004 8 2 no 0.152 0 0 stop_ save_
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