NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
508287 | 2eoq | 10192 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2eoq save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 38 _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 0.013 _Stereo_assign_list.Total_e_high_states 182.417 _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 10 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 10 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0 1 11 LYS QG 13 no 100.0 100.0 0.706 0.706 0.000 17 6 no 0.001 0 0 1 12 PRO QB 30 no 100.0 100.0 1.494 1.495 0.001 8 0 no 0.060 0 0 1 12 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 12 PRO QG 21 no 100.0 99.9 2.211 2.212 0.002 14 4 no 0.055 0 0 1 13 PHE QB 8 no 100.0 100.0 5.160 5.160 0.000 22 10 no 0.018 0 0 1 14 LYS QB 16 no 100.0 100.0 0.875 0.875 0.000 15 2 no 0.000 0 0 1 15 CYS QB 2 no 100.0 100.0 6.474 6.474 0.000 34 9 no 0.002 0 0 1 16 ASP QB 20 no 100.0 99.9 1.432 1.433 0.001 14 3 no 0.052 0 0 1 17 ILE QG 12 no 100.0 100.0 4.807 4.807 0.000 18 7 no 0.021 0 0 1 18 CYS QB 14 no 100.0 100.0 6.395 6.395 0.000 16 1 no 0.017 0 0 1 19 GLY QA 11 no 100.0 100.0 1.835 1.835 0.000 19 4 no 0.017 0 0 1 20 LYS QB 7 no 100.0 100.0 2.515 2.515 0.000 22 7 no 0.008 0 0 1 20 LYS QD 24 no 100.0 100.0 1.954 1.955 0.000 13 3 no 0.030 0 0 1 22 PHE QB 6 no 100.0 100.0 5.005 5.005 0.000 23 10 no 0.025 0 0 1 23 CYS QB 29 no 100.0 99.0 0.253 0.255 0.002 9 3 no 0.055 0 0 1 24 GLY QA 25 no 100.0 100.0 3.625 3.625 0.000 13 4 no 0.017 0 0 1 25 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.013 0 0 1 25 ARG QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 ARG QG 26 no 100.0 100.0 3.703 3.703 0.000 11 2 no 0.001 0 0 1 27 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0 1 28 LEU QB 4 no 100.0 100.0 14.245 14.245 0.000 33 17 no 0.023 0 0 1 28 LEU QD 1 no 100.0 100.0 70.646 70.650 0.005 62 20 no 0.089 0 0 1 29 ASN QB 15 no 100.0 100.0 5.125 5.126 0.001 16 6 no 0.049 0 0 1 29 ASN QD 10 no 100.0 100.0 2.715 2.715 0.000 20 7 no 0.017 0 0 1 30 ARG QG 23 no 100.0 100.0 3.082 3.082 0.000 13 2 no 0.019 0 0 1 31 HIS QB 5 no 100.0 100.0 3.288 3.288 0.000 26 6 no 0.042 0 0 1 32 SER QB 17 no 100.0 100.0 4.167 4.167 0.000 15 3 no 0.019 0 0 1 33 MET QB 19 no 100.0 100.0 5.190 5.190 0.000 14 3 no 0.028 0 0 1 33 MET QG 18 no 100.0 100.0 2.671 2.671 0.000 14 1 no 0.008 0 0 1 34 VAL QG 3 no 100.0 100.0 20.385 20.385 0.000 33 7 no 0.028 0 0 1 35 HIS QB 9 no 100.0 100.0 2.445 2.445 0.000 20 5 no 0.011 0 0 1 38 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 38 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 40 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 42 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
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