NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
468789 | 1a93 | 4200 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1a93 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 35 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 2.9 _Stereo_assign_list.Model_count 1 _Stereo_assign_list.Total_e_low_states 0.827 _Stereo_assign_list.Total_e_high_states 23.680 _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 5 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 LEU QB 8 no 100.0 100.0 0.835 0.835 0.000 10 4 no 0.000 0 0 1 12 LEU QD 5 no 100.0 100.0 2.414 2.414 0.000 13 6 no 0.000 0 0 1 17 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 18 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 LEU QB 13 no 100.0 100.0 3.334 3.334 0.000 7 2 no 0.008 0 0 1 19 LEU QD 10 no 100.0 100.0 1.970 1.970 0.000 8 2 no 0.000 0 0 1 20 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 ARG QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0 1 23 ARG QB 22 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 26 LEU QB 20 no 100.0 100.0 0.349 0.349 0.000 4 0 no 0.000 0 0 1 26 LEU QD 7 no 100.0 98.5 2.172 2.204 0.033 10 2 no 0.180 0 0 1 28 HIS QB 27 no 100.0 100.0 0.352 0.352 0.000 2 0 no 0.000 0 0 1 30 LEU QB 24 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.003 0 0 2 9 ASN QB 4 no 100.0 100.0 0.947 0.947 0.000 13 6 no 0.000 0 0 2 9 ASN QD 6 no 100.0 100.0 2.471 2.471 0.000 11 5 no 0.000 0 0 2 10 ASP QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 12 HIS QB 2 no 100.0 100.0 1.318 1.318 0.000 17 7 no 0.000 0 0 2 15 ASP QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 2 17 ASP QB 15 no 100.0 63.2 0.000 0.001 0.000 6 0 no 0.019 0 0 2 18 ASP QB 23 no 100.0 100.0 0.115 0.115 0.000 3 0 no 0.000 0 0 2 19 LEU QB 12 no 100.0 100.0 1.791 1.791 0.000 7 0 no 0.005 0 0 2 19 LEU QD 18 no 100.0 54.6 0.956 1.750 0.794 5 0 yes 0.891 0 1 2 20 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 21 ARG QB 17 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.013 0 0 2 22 GLN QE 35 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 2 23 ASN QB 3 no 100.0 100.0 1.375 1.375 0.000 13 6 no 0.000 0 0 2 23 ASN QD 1 no 100.0 100.0 1.103 1.103 0.000 21 10 no 0.012 0 0 2 26 LEU QB 11 no 100.0 100.0 0.930 0.930 0.000 7 0 no 0.000 0 0 2 26 LEU QD 34 no 100.0 100.0 0.001 0.001 0.000 2 1 no 0.000 0 0 2 27 GLU QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 2 30 VAL QG 9 no 100.0 100.0 0.420 0.420 0.000 8 0 no 0.000 0 0 2 33 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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