NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
544659 | 2lq7 | 18297 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lq7 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 77 _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 0.022 _Stereo_assign_list.Total_e_high_states 0.022 _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 2 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 5 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.024 0 0 1 5 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 6 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 7 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 ILE QG 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 10 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 11 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 12 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 12 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 15 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 17 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 18 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 18 GLU QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 19 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 20 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.031 0 0 1 23 LEU QB 71 no 0.0 0.0 0.000 0.009 0.009 2 0 no 0.138 0 0 1 23 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 25 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 LEU QB 44 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.133 0 0 1 29 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 30 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 GLN QG 19 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.194 0 0 1 31 MET QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0 1 32 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 32 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 34 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0 1 40 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 42 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 ASN QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 45 ARG QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 47 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 47 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0 1 61 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 61 PRO QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 62 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0 1 63 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 64 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 65 LYS QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 65 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0 1 67 LEU QB 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 67 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0 1 68 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 69 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0 1 70 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 70 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 72 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 73 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 74 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 76 GLN QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 77 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 77 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0 1 78 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.047 0 0 1 78 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 82 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 83 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 86 PRO QD 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 87 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 89 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 90 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.024 0 0 1 90 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 91 PHE QB 5 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.047 0 0 1 92 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 92 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 93 LEU QB 7 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.052 0 0 1 93 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.083 0 0 1 94 HIS QB 6 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.094 0 0 1 95 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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