NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
535260 | 2lmz | 18141 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lmz save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 41 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 2.4 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 0.192 _Stereo_assign_list.Total_e_high_states 19.821 _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 1 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 2 PRO QB 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 2 PRO QD 7 no 25.0 83.9 0.009 0.011 0.002 13 7 no 0.109 0 0 1 2 PRO QG 26 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0 1 3 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 5 GLY QA 31 no 100.0 100.0 2.000 2.000 0.000 6 2 no 0.063 0 0 1 6 GLN QB 12 no 5.0 97.9 0.001 0.001 0.000 12 4 no 0.021 0 0 1 6 GLN QE 41 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 6 GLN QG 18 no 15.0 100.0 0.003 0.003 0.000 9 5 no 0.000 0 0 1 8 GLY QA 11 no 100.0 99.8 0.300 0.300 0.000 12 4 no 0.055 0 0 1 10 GLU QG 4 no 85.0 99.9 0.469 0.469 0.001 15 2 no 0.063 0 0 1 11 CYS QB 32 no 60.0 100.0 0.229 0.229 0.000 5 0 no 0.000 0 0 1 12 TYR QB 9 no 100.0 67.1 0.011 0.016 0.005 12 2 no 0.197 0 0 1 14 TRP QB 15 no 100.0 100.0 0.000 0.000 0.000 10 0 no 0.010 0 0 1 17 LYS QG 36 no 60.0 99.7 0.385 0.387 0.001 4 0 no 0.078 0 0 1 18 GLN QB 13 no 15.0 100.0 0.102 0.102 0.000 11 4 no 0.000 0 0 1 18 GLN QE 38 no 70.0 100.0 0.261 0.262 0.000 3 0 no 0.032 0 0 1 18 GLN QG 17 no 95.0 96.3 0.164 0.170 0.006 9 4 no 0.196 0 0 1 19 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 20 LEU QD 2 no 100.0 100.0 3.946 3.947 0.001 18 2 no 0.140 0 0 1 22 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 23 ASP QB 28 no 20.0 100.0 0.003 0.003 0.000 6 0 no 0.005 0 0 1 24 TRP QB 8 no 100.0 100.0 0.000 0.000 0.000 12 0 no 0.026 0 0 1 25 CYS QB 3 no 90.0 89.4 0.609 0.681 0.072 15 0 no 0.975 0 2 1 26 CYS QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 27 ASP QB 23 no 60.0 100.0 0.854 0.854 0.000 7 0 no 0.033 0 0 1 28 PHE QB 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 29 VAL QG 1 no 100.0 99.7 8.147 8.176 0.028 32 10 no 0.350 0 0 1 30 LYS QD 33 no 90.0 99.9 0.948 0.948 0.001 5 2 no 0.056 0 0 1 30 LYS QE 39 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0 1 31 ASP QB 16 no 15.0 99.9 0.184 0.184 0.000 9 0 no 0.049 0 0 1 32 ILE QG 5 no 25.0 43.5 0.055 0.127 0.072 14 1 yes 1.197 1 1 1 33 ARG QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 34 MET QG 6 no 35.0 99.9 0.306 0.306 0.000 13 1 no 0.041 0 0 1 35 ASN QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 PRO QD 21 no 100.0 44.3 0.000 0.000 0.000 8 4 no 0.031 0 0 1 40 LYS QD 24 no 35.0 99.4 0.032 0.032 0.000 7 4 no 0.040 0 0 1 40 LYS QE 25 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0 1 40 LYS QG 10 no 85.0 99.8 0.613 0.614 0.001 12 3 no 0.095 0 0 1 41 CYS QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 42 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 stop_ save_
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