NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
586632 | 2mjy | 19746 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mjy save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 46 _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 0.017 _Stereo_assign_list.Total_e_high_states 5.435 _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 2 LYS QB 18 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.068 0 0 1 2 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0 1 3 CYS QB 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.042 0 0 1 4 TYR QB 17 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.062 0 0 1 5 GLN QB 11 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.028 0 0 1 6 HIS QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0 1 7 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 8 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0 1 9 VAL QG 1 no 100.0 100.0 2.085 2.085 0.000 19 0 no 0.025 0 0 1 10 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.012 0 0 1 12 CYS QB 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0 1 13 HIS QB 30 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.076 0 0 1 14 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0 1 15 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0 1 16 MET QB 4 no 100.0 0.0 0.000 0.003 0.003 14 0 no 0.074 0 0 1 16 MET QG 9 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.037 0 0 1 18 PHE QB 8 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.050 0 0 1 19 CYS QB 3 no 95.0 0.0 0.000 0.001 0.001 14 0 no 0.074 0 0 1 20 TYR QB 2 no 100.0 0.0 0.000 0.002 0.002 14 0 no 0.086 0 0 1 21 HIS QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0 1 22 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0 1 24 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0 1 25 MET QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 MET QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0 1 32 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0 1 34 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0 1 34 LEU QD 35 no 100.0 100.0 3.112 3.112 0.000 4 0 no 0.046 0 0 1 35 GLN QB 26 no 70.0 99.7 0.222 0.222 0.001 6 0 no 0.073 0 0 1 37 CYS QB 15 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.053 0 0 1 38 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0 1 39 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0 1 41 CYS QB 7 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.044 0 0 1 42 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0 1 43 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0 1 43 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0 1 45 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 ASN QB 22 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0 1 47 ASN QB 5 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.067 0 0 1 48 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0 1 48 LYS QD 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0 1 48 LYS QG 14 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.041 0 0 1 50 CYS QB 6 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.089 0 0 1 51 SER QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0 1 55 CYS QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 56 ASN QB 13 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.039 0 0 stop_ save_
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