NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
471006 | 2kz6 | 16999 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kz6 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 91 _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 0.296 _Stereo_assign_list.Total_e_high_states 103.197 _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 4 LEU QB 24 no 100.0 100.0 1.205 1.205 0.000 15 4 no 0.000 0 0 1 4 LEU QD 4 no 100.0 99.8 4.409 4.416 0.007 30 4 no 0.178 0 0 1 5 LEU QD 18 no 100.0 0.0 0.000 0.001 0.001 20 4 no 0.125 0 0 1 6 HIS QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 7 SER QB 64 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.145 0 0 1 8 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0 1 11 PRO QD 30 no 90.0 100.0 1.299 1.300 0.000 12 2 no 0.065 0 0 1 11 PRO QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.047 0 0 1 12 ARG QG 36 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.274 0 0 1 13 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 15 ILE QG 21 no 100.0 100.0 0.439 0.439 0.000 16 2 no 0.000 0 0 1 16 LEU QB 19 no 100.0 100.0 0.485 0.485 0.000 17 6 no 0.030 0 0 1 16 LEU QD 8 no 100.0 99.9 16.153 16.164 0.010 26 10 no 0.145 0 0 1 17 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.039 0 0 1 18 VAL QG 12 no 100.0 0.0 0.000 0.023 0.023 22 4 no 0.241 0 0 1 19 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0 1 20 GLU QG 14 no 100.0 98.7 1.448 1.466 0.019 21 4 no 0.243 0 0 1 21 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 21 GLN QE 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 GLU QB 29 no 100.0 100.0 0.182 0.182 0.000 12 2 no 0.028 0 0 1 22 GLU QG 26 no 100.0 0.0 0.000 0.023 0.023 14 8 no 0.241 0 0 1 24 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 ARG QG 23 no 100.0 100.0 1.240 1.240 0.000 15 0 no 0.024 0 0 1 25 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 26 VAL QG 6 no 100.0 100.0 11.877 11.877 0.000 27 8 no 0.028 0 0 1 27 PHE QB 7 no 100.0 99.8 0.106 0.106 0.000 26 5 no 0.065 0 0 1 28 GLY QA 40 no 100.0 100.0 1.518 1.518 0.000 9 1 no 0.033 0 0 1 31 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 32 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 32 GLN QE 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 34 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 36 ASP QB 35 no 100.0 98.2 0.828 0.843 0.015 10 0 no 0.211 0 0 1 38 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0 1 39 LYS QG 45 no 100.0 0.0 0.000 0.007 0.007 8 2 no 0.153 0 0 1 43 LEU QB 31 no 95.0 100.0 0.779 0.779 0.000 12 3 no 0.045 0 0 1 43 LEU QD 13 no 100.0 99.7 7.376 7.396 0.021 22 5 no 0.286 0 0 1 44 GLN QB 34 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 44 GLN QE 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 46 LEU QD 2 no 100.0 99.9 19.819 19.832 0.013 31 7 no 0.203 0 0 1 48 ILE QG 33 no 100.0 100.0 0.572 0.572 0.000 11 0 no 0.000 0 0 1 49 GLU QB 16 no 100.0 99.9 2.076 2.077 0.001 20 1 no 0.118 0 0 1 49 GLU QG 28 no 100.0 0.0 0.000 0.016 0.016 12 2 no 0.203 0 0 1 51 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 52 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 52 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0 1 53 ARG QD 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0 1 54 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 54 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.071 0 0 1 55 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 58 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 59 TRP QB 72 no 100.0 100.0 0.092 0.092 0.000 4 0 no 0.000 0 0 1 61 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 61 GLN QE 32 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.167 0 0 1 61 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 63 GLN QE 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 65 VAL QG 3 no 100.0 99.7 2.232 2.240 0.008 31 8 no 0.209 0 0 1 66 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 67 LEU QB 9 no 100.0 99.7 1.955 1.961 0.006 25 10 no 0.197 0 0 1 67 LEU QD 1 no 100.0 99.8 10.606 10.627 0.021 51 14 no 0.198 0 0 1 70 ASP QB 57 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.142 0 0 1 71 GLN QB 10 no 100.0 100.0 2.920 2.920 0.000 24 11 no 0.000 0 0 1 71 GLN QE 38 no 65.0 99.5 0.397 0.399 0.002 10 5 no 0.143 0 0 1 72 LYS QD 27 no 100.0 98.5 1.930 1.959 0.029 12 0 no 0.235 0 0 1 72 LYS QE 53 no 100.0 0.0 0.000 0.005 0.005 8 6 no 0.209 0 0 1 72 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 75 TRP QB 50 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 77 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 78 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 80 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 80 GLN QE 20 no 100.0 98.5 0.895 0.909 0.014 17 8 no 0.283 0 0 1 80 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 82 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 82 LEU QD 5 no 100.0 0.0 0.000 0.021 0.021 28 8 no 0.298 0 0 1 83 ARG QB 63 no 0.0 0.0 0.000 0.001 0.001 6 2 no 0.064 0 0 1 83 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.077 0 0 1 83 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 84 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 95 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0 1 96 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 97 TRP QB 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.011 0 0 1 98 PRO QB 41 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.133 0 0 1 100 LEU QD 17 no 100.0 0.0 0.000 0.001 0.001 20 2 no 0.124 0 0 1 101 PRO QB 54 no 50.0 100.0 0.029 0.029 0.000 6 0 no 0.000 0 0 1 101 PRO QD 11 no 100.0 99.3 1.293 1.302 0.009 22 2 no 0.182 0 0 1 101 PRO QG 39 no 100.0 100.0 1.192 1.192 0.000 9 1 no 0.000 0 0 1 102 VAL QG 44 no 100.0 100.0 7.547 7.550 0.004 8 1 no 0.166 0 0 stop_ save_
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