NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
474475 | 2ksw | 16676 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ksw save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 43 _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 0.042 _Stereo_assign_list.Total_e_high_states 0.042 _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 7 CYS QB 2 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.085 0 0 1 9 PRO QD 28 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.226 0 0 1 12 CYS QB 6 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.128 0 0 1 14 MET QB 27 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.082 0 0 1 14 MET QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0 1 15 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0 1 16 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 PRO QB 41 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.130 0 0 1 18 PRO QD 40 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.112 0 0 1 19 HIS QB 24 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.145 0 0 1 20 CYS QB 39 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.134 0 0 1 21 PHE QB 12 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.096 0 0 1 22 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 23 ASN QB 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0 1 24 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 PRO QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0 1 29 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.042 0 0 1 30 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 32 HIS QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 34 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.021 0 0 1 35 CYS QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 37 LEU QB 4 no 0.0 0.0 0.000 0.001 0.001 10 4 no 0.053 0 0 1 40 TYR QB 20 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.109 0 0 1 42 CYS QB 10 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.149 0 0 1 43 GLN QB 3 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.101 0 0 1 43 GLN QE 29 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 43 GLN QG 9 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0 1 44 ASN QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 45 PRO QD 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 46 ASN QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 47 HIS QB 8 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0 1 49 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0 1 49 LYS QG 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0 1 51 GLY QA 34 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.202 0 0 1 52 TYR QB 33 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.065 0 0 1 54 HIS QB 32 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.097 0 0 1 55 GLU QG 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 61 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 62 ASN QB 7 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 stop_ save_
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