NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
526524 | 2y4q | 17621 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2y4q save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 33 _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 0.020 _Stereo_assign_list.Total_e_high_states 15.588 _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 LEU QB 23 no 100.0 99.0 0.178 0.180 0.002 13 5 no 0.104 0 0 1 4 LEU QD 6 no 100.0 100.0 1.985 1.986 0.000 24 4 no 0.060 0 0 1 7 ASN QD 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0 1 16 LEU QB 22 no 25.0 99.9 0.034 0.034 0.000 14 4 no 0.017 0 0 1 16 LEU QD 3 no 55.0 100.0 1.724 1.724 0.001 42 12 no 0.036 0 0 1 18 GLN QE 27 no 60.0 100.0 0.381 0.381 0.000 8 0 no 0.006 0 0 1 23 LEU QD 7 no 95.0 100.0 0.307 0.307 0.000 21 3 no 0.025 0 0 1 24 ASN QD 10 no 100.0 52.4 0.000 0.000 0.000 17 2 no 0.012 0 0 1 25 PHE QB 13 no 90.0 99.9 0.090 0.090 0.000 16 0 no 0.043 0 0 1 27 GLU QB 16 no 100.0 11.9 0.000 0.000 0.000 16 4 no 0.055 0 0 1 28 LEU QB 15 no 90.0 1.2 0.000 0.001 0.001 16 4 no 0.065 0 0 1 28 LEU QD 4 no 100.0 100.0 1.602 1.602 0.000 28 9 no 0.020 0 0 1 29 ARG QB 17 no 100.0 99.9 3.409 3.412 0.003 15 0 no 0.072 0 0 1 30 GLN QE 32 no 10.0 100.0 0.057 0.057 0.000 5 0 no 0.000 0 0 1 32 LEU QB 8 no 100.0 99.5 0.105 0.105 0.001 21 7 no 0.032 0 0 1 32 LEU QD 1 no 100.0 100.0 1.571 1.571 0.000 46 12 no 0.010 0 0 1 35 LYS QB 19 no 100.0 100.0 0.477 0.477 0.000 15 2 no 0.007 0 0 1 37 HIS QB 12 no 75.0 100.0 0.061 0.061 0.000 17 6 no 0.000 0 0 1 49 TYR QB 14 no 100.0 88.9 0.019 0.021 0.002 16 4 no 0.062 0 0 1 50 ASP QB 18 no 100.0 98.3 0.384 0.390 0.007 15 2 no 0.126 0 0 1 51 GLN QE 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0 1 52 ASP QB 31 no 100.0 100.0 0.023 0.023 0.000 5 0 no 0.000 0 0 1 54 ASP QB 30 no 100.0 100.0 0.024 0.024 0.000 6 0 no 0.000 0 0 1 55 GLN QE 29 no 10.0 98.8 0.001 0.001 0.000 6 0 no 0.008 0 0 1 56 GLU QB 26 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 57 LEU QB 9 no 100.0 100.0 1.113 1.113 0.000 20 6 no 0.000 0 0 1 57 LEU QD 2 no 100.0 98.6 0.153 0.155 0.002 44 12 no 0.065 0 0 1 62 HIS QB 21 no 15.0 95.7 0.000 0.000 0.000 15 5 no 0.013 0 0 1 63 GLN QB 11 no 50.0 100.0 0.049 0.049 0.000 17 4 no 0.000 0 0 1 63 GLN QE 20 no 5.0 99.9 0.003 0.003 0.000 15 4 no 0.006 0 0 1 64 GLN QE 25 no 95.0 100.0 1.363 1.363 0.000 11 0 no 0.006 0 0 1 69 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.044 0 0 1 69 LEU QD 5 no 95.0 100.0 0.456 0.456 0.000 27 5 no 0.019 0 0 stop_ save_
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