NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
562443 | 2ltf | 18475 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ltf save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 48 _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 0.034 _Stereo_assign_list.Total_e_high_states 62.788 _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 MET QG 48 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.001 0 0 1 2 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 2 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0 1 4 PHE QB 17 no 100.0 100.0 1.164 1.164 0.000 8 4 no 0.022 0 0 1 6 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 7 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 8 GLY QA 40 no 100.0 99.9 0.846 0.847 0.000 3 0 no 0.044 0 0 1 9 ASP QB 4 no 100.0 99.9 5.402 5.407 0.005 23 4 no 0.086 0 0 1 11 LEU QB 12 no 100.0 100.0 1.242 1.242 0.000 10 1 no 0.016 0 0 1 11 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 14 ILE QG 6 no 100.0 99.8 3.454 3.462 0.008 22 4 no 0.110 0 0 1 15 CYS QB 7 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.008 0 0 1 16 VAL QG 5 no 100.0 100.0 18.045 18.045 0.001 23 5 no 0.047 0 0 1 17 ARG QB 46 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.201 0 0 1 17 ARG QD 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0 1 17 ARG QG 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 19 TYR QB 9 no 100.0 99.8 0.912 0.913 0.001 14 4 no 0.062 0 0 1 20 GLY QA 20 no 100.0 100.0 0.591 0.591 0.000 7 3 no 0.000 0 0 1 21 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.030 0 0 1 21 ARG QD 11 no 0.0 0.0 0.000 0.001 0.001 12 6 no 0.065 0 0 1 21 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.032 0 0 1 24 GLY QA 19 no 100.0 100.0 1.074 1.074 0.000 7 1 no 0.025 0 0 1 25 VAL QG 1 no 100.0 100.0 13.279 13.280 0.000 42 11 no 0.032 0 0 1 26 VAL QG 3 no 100.0 100.0 10.656 10.656 0.000 27 5 no 0.006 0 0 1 27 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 29 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 30 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 30 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 34 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 36 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0 1 36 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0 1 39 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.069 0 0 1 44 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0 1 45 HIS QB 29 no 100.0 100.0 3.149 3.150 0.001 6 1 no 0.058 0 0 1 46 GLY QA 18 no 100.0 100.0 1.144 1.144 0.000 8 5 no 0.022 0 0 1 49 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 GLU QG 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0 1 51 LEU QB 2 no 100.0 100.0 1.796 1.797 0.001 28 10 no 0.057 0 0 1 51 LEU QD 8 no 0.0 0.0 0.000 0.000 0.000 14 4 no 0.037 0 0 1 52 PRO QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0 1 53 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0 1 54 VAL QG 16 no 100.0 0.0 0.000 0.009 0.009 8 4 no 0.190 0 0 1 58 PRO QD 31 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.153 0 0 1 64 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 65 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 65 LEU QD 42 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0 1 66 TRP QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 68 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0 stop_ save_
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