NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
408382 | 1yws | 6555 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1yws save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 69 _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 0.132 _Stereo_assign_list.Total_e_high_states 47.903 _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 QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 1 MET QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 TYR QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 5 ASP QB 31 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.122 0 0 1 8 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0 1 9 ILE QG 21 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.058 0 0 1 10 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.071 0 0 1 14 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 15 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0 1 16 PRO QG 48 no 100.0 100.0 1.807 1.807 0.000 3 0 no 0.008 0 0 1 17 GLU QB 38 no 100.0 100.0 1.381 1.381 0.000 5 1 no 0.075 0 0 1 17 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 ASN QB 5 no 100.0 99.9 1.684 1.685 0.001 15 5 no 0.080 0 0 1 18 ASN QD 64 no 80.0 99.1 0.625 0.631 0.006 2 0 no 0.181 0 0 1 19 GLN QE 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 MET QB 37 no 100.0 100.0 0.408 0.408 0.000 5 0 no 0.000 0 0 1 20 MET QG 35 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.038 0 0 1 21 PHE QB 10 no 100.0 100.0 1.928 1.928 0.000 11 0 no 0.077 0 0 1 24 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 PRO QD 42 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.111 0 0 1 26 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 GLY QA 59 no 100.0 100.0 0.289 0.289 0.000 2 0 no 0.000 0 0 1 29 ASP QB 13 no 100.0 99.9 3.428 3.430 0.002 10 1 no 0.131 0 0 1 30 ARG QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0 1 31 PHE QB 23 no 100.0 100.0 1.763 1.763 0.000 7 0 no 0.031 0 0 1 32 GLN QB 34 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.127 0 0 1 32 GLN QE 36 no 100.0 0.0 0.000 0.004 0.004 6 6 no 0.127 0 0 1 33 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 34 TYR QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 35 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 LEU QD 4 no 0.0 0.0 0.000 0.009 0.009 16 6 no 0.306 0 0 1 36 ASP QB 57 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.166 0 0 1 37 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 38 MET QB 2 no 100.0 99.9 3.810 3.814 0.003 19 5 no 0.143 0 0 1 38 MET QG 3 no 100.0 99.8 4.594 4.602 0.008 17 2 no 0.306 0 0 1 39 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 40 GLU QB 16 no 100.0 99.8 1.897 1.901 0.004 9 0 no 0.071 0 0 1 40 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 LYS QB 15 no 100.0 100.0 2.166 2.167 0.001 10 2 no 0.073 0 0 1 44 VAL QG 12 no 100.0 0.0 0.000 0.015 0.015 10 0 no 0.157 0 0 1 47 CYS QB 26 no 100.0 99.9 3.867 3.871 0.005 6 0 no 0.128 0 0 1 48 PRO QB 32 no 100.0 99.8 1.508 1.511 0.003 6 2 no 0.104 0 0 1 48 PRO QG 49 no 100.0 100.0 1.628 1.628 0.000 3 1 no 0.055 0 0 1 52 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 MET QG 8 no 100.0 99.7 2.070 2.077 0.007 13 0 no 0.160 0 0 1 55 ASP QB 19 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.096 0 0 1 56 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.029 0 0 1 57 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.024 0 0 1 58 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 ASP QB 17 no 100.0 96.9 0.606 0.625 0.019 8 0 no 0.163 0 0 1 60 LYS QB 9 no 100.0 99.5 0.672 0.676 0.004 11 0 no 0.142 0 0 1 62 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0 1 63 LEU QB 14 no 100.0 100.0 1.699 1.700 0.000 10 2 no 0.034 0 0 1 63 LEU QD 1 no 100.0 100.0 2.930 2.930 0.001 31 7 no 0.039 0 0 1 65 GLU QB 22 no 100.0 99.6 1.623 1.629 0.006 7 0 no 0.186 0 0 1 66 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0 1 67 TYR QB 39 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.123 0 0 1 68 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 GLU QB 11 no 100.0 99.9 3.472 3.475 0.003 10 0 no 0.115 0 0 1 71 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 72 ILE QG 6 no 100.0 99.8 1.917 1.920 0.003 14 0 no 0.143 0 0 1 74 PRO QB 47 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.045 0 0 1 74 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 75 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.045 0 0 1 77 PRO QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0 1 78 ILE QG 24 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.196 0 0 stop_ save_
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