NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
462915 | 2eqi | 11224 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2eqi save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 62 _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 0.004 _Stereo_assign_list.Total_e_high_states 146.615 _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 8 ARG QB 12 no 100.0 100.0 2.398 2.398 0.000 15 4 no 0.004 0 0 1 8 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0 1 8 ARG QG 32 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.020 0 0 1 10 VAL QG 3 no 100.0 100.0 35.523 35.523 0.000 40 10 no 0.003 0 0 1 11 LYS QB 7 no 100.0 100.0 1.556 1.556 0.000 21 3 no 0.000 0 0 1 11 LYS QE 18 no 100.0 0.0 0.000 0.000 0.000 12 12 no 0.001 0 0 1 11 LYS QG 16 no 100.0 100.0 1.090 1.090 0.000 14 5 no 0.005 0 0 1 13 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 13 LEU QD 4 no 100.0 100.0 12.103 12.103 0.000 31 7 no 0.002 0 0 1 14 TYR QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 15 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 16 TYR QB 17 no 100.0 100.0 3.148 3.148 0.000 12 0 no 0.002 0 0 1 17 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 19 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0 1 23 GLU QB 21 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.023 0 0 1 23 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0 1 24 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 30 14 no 0.019 0 0 1 26 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0 1 27 CYS QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0 1 28 ARG QB 11 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.042 0 0 1 28 ARG QD 10 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.040 0 0 1 29 GLY QA 14 no 100.0 100.0 1.987 1.987 0.000 15 7 no 0.001 0 0 1 31 LEU QB 19 no 100.0 99.5 0.677 0.680 0.004 11 0 no 0.103 0 0 1 31 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.009 0 0 1 32 ILE QG 6 no 100.0 100.0 1.863 1.863 0.000 24 6 no 0.013 0 0 1 33 HIS QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 34 ASN QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 VAL QG 1 no 100.0 100.0 50.066 50.066 0.000 51 14 no 0.014 0 0 1 36 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.001 0 0 1 37 LYS QB 35 no 100.0 100.0 1.364 1.364 0.000 7 0 no 0.004 0 0 1 37 LYS QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 37 LYS QE 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0 1 37 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.007 0 0 1 39 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 43 TRP QB 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 45 GLY QA 8 no 100.0 100.0 1.675 1.675 0.000 21 8 no 0.010 0 0 1 46 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0 1 47 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 48 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0 1 50 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 50 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0 1 51 ILE QG 34 no 100.0 100.0 0.629 0.629 0.000 7 0 no 0.001 0 0 1 52 GLN QB 45 no 100.0 100.0 1.116 1.116 0.000 6 2 no 0.008 0 0 1 52 GLN QE 13 no 100.0 100.0 1.387 1.387 0.000 15 6 no 0.008 0 0 1 52 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 53 GLN QB 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 53 GLN QE 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0 1 54 TYR QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0 1 56 PRO QB 44 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 56 PRO QD 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 56 PRO QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 58 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 TYR QB 9 no 100.0 100.0 4.409 4.409 0.000 18 4 no 0.004 0 0 1 60 VAL QG 2 no 100.0 100.0 25.619 25.619 0.000 40 4 no 0.007 0 0 1 61 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0 1 62 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0 1 63 ILE QG 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 65 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
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