NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
390762 | 1oq6 | 5768 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1oq6 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 72 _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 30 _Stereo_assign_list.Total_e_low_states 0.158 _Stereo_assign_list.Total_e_high_states 0.158 _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 4 GLU QB 26 no 6.7 0.0 0.000 0.017 0.017 10 4 no 0.098 0 0 1 4 GLU QG 25 no 100.0 0.0 0.000 0.010 0.010 10 4 no 0.084 0 0 1 5 GLN QB 12 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.065 0 0 1 5 GLN QE 3 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0 1 5 GLN QG 51 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.085 0 0 1 6 LYS QB 34 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.054 0 0 1 6 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0 1 7 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 MET QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0 1 10 MET QG 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.052 0 0 1 11 GLN QE 11 no 100.0 0.0 0.000 0.002 0.002 14 8 no 0.087 0 0 1 12 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 13 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.046 0 0 1 14 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 15 MET QB 10 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.024 0 0 1 15 MET QG 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 20 CYS QB 24 no 0.0 0.0 0.000 0.001 0.001 10 4 no 0.062 0 0 1 23 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 24 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 25 GLU QB 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 26 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0 1 26 LYS QD 49 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.074 0 0 1 26 LYS QE 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.066 0 0 1 28 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 28 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 29 LYS QB 18 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.011 0 0 1 30 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.066 0 0 1 31 MET QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0 1 31 MET QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 32 PRO QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0 1 32 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 PRO QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0 1 33 GLY QA 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 34 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 36 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.054 0 0 1 38 ASN QD 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 39 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 40 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 40 ASN QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0 1 41 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0 1 44 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 46 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0 1 47 ASN QD 5 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 1 48 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 1 50 TYR QB 21 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.072 0 0 1 51 ASP QB 6 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.040 0 0 1 52 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 52 PRO QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 54 GLU QB 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.029 0 0 1 56 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 60 ILE QG 30 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.078 0 0 1 61 GLN QE 13 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.045 0 0 1 61 GLN QG 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 62 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0 1 63 LYS QB 36 no 100.0 0.0 0.000 0.010 0.010 8 4 no 0.114 0 0 1 63 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 64 ILE QG 17 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.057 0 0 1 65 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.028 0 0 1 65 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.043 0 0 1 66 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0 1 67 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0 1 67 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 69 TYR QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0 1 70 HIS QB 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 71 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 26 20 no 0.000 0 0 1 72 VAL QG 52 no 100.0 0.0 0.000 0.098 0.098 6 4 no 0.850 0 6 1 73 ILE QG 28 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.063 0 0 1 74 GLU QB 43 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.072 0 0 1 75 GLY QA 65 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0 1 76 ARG QB 64 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.085 0 0 stop_ save_
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