NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
498700 | 2klc | 16390 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2klc save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 73 _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 0.155 _Stereo_assign_list.Total_e_high_states 27.337 _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 23 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 PRO QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.054 0 0 1 27 LYS QB 24 no 100.0 100.0 0.310 0.310 0.000 13 0 no 0.000 0 0 1 28 VAL QG 12 no 100.0 0.0 0.000 0.018 0.018 20 6 no 0.222 0 0 1 30 VAL QG 5 no 100.0 0.0 0.000 0.001 0.001 22 0 no 0.112 0 0 1 31 LYS QB 10 no 100.0 98.7 1.136 1.151 0.015 21 2 no 0.207 0 0 1 31 LYS QD 45 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 33 PRO QB 61 no 100.0 97.9 1.186 1.212 0.025 3 0 no 0.252 0 0 1 33 PRO QD 25 no 65.0 100.0 0.201 0.201 0.000 12 2 no 0.000 0 0 1 34 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 34 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 35 GLU QG 14 no 100.0 99.9 1.504 1.506 0.002 18 2 no 0.150 0 0 1 36 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 38 GLU QG 71 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.143 0 0 1 39 PHE QB 35 no 100.0 99.6 0.627 0.630 0.002 10 3 no 0.123 0 0 1 41 VAL QG 1 no 100.0 99.9 9.541 9.546 0.006 48 13 no 0.137 0 0 1 42 PRO QB 51 no 100.0 100.0 1.087 1.087 0.000 6 0 no 0.000 0 0 1 42 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 42 PRO QG 30 no 100.0 99.9 0.416 0.417 0.001 11 0 no 0.096 0 0 1 43 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 43 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 46 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0 1 47 VAL QG 17 no 100.0 0.0 0.000 0.005 0.005 18 4 no 0.174 0 0 1 48 GLN QB 53 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.112 0 0 1 49 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 51 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0 1 51 LYS QD 13 no 100.0 99.6 1.066 1.071 0.005 18 1 no 0.123 0 0 1 51 LYS QE 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 52 GLU QB 33 no 100.0 99.9 0.073 0.073 0.000 10 1 no 0.038 0 0 1 52 GLU QG 20 no 100.0 99.3 1.930 1.943 0.013 15 2 no 0.204 0 0 1 54 ILE QG 9 no 100.0 100.0 0.448 0.448 0.000 21 2 no 0.000 0 0 1 55 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.067 0 0 1 56 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.074 0 0 1 57 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.070 0 0 1 58 PHE QB 21 no 100.0 99.8 0.044 0.044 0.000 15 3 no 0.037 0 0 1 59 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 63 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 64 GLN QE 48 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.225 0 0 1 64 GLN QG 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.029 0 0 1 65 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 67 LEU QB 6 no 100.0 100.0 0.798 0.798 0.000 22 4 no 0.000 0 0 1 67 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.056 0 0 1 68 ILE QG 18 no 100.0 97.7 0.893 0.914 0.021 16 0 no 0.211 0 0 1 71 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 72 LYS QB 23 no 100.0 99.4 1.043 1.050 0.007 13 0 no 0.137 0 0 1 74 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.015 0 0 1 74 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 1 75 LYS QG 22 no 100.0 99.9 1.005 1.005 0.001 14 0 no 0.090 0 0 1 76 ASP QB 27 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.112 0 0 1 77 GLN QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 78 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.079 0 0 1 80 LEU QB 8 no 100.0 99.4 1.330 1.339 0.009 22 6 no 0.158 0 0 1 80 LEU QD 2 no 100.0 0.0 0.000 0.002 0.002 28 12 no 0.125 0 0 1 82 GLN QB 38 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.108 0 0 1 82 GLN QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 83 HIS QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 84 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 86 HIS QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 87 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 88 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 89 LEU QB 16 no 100.0 100.0 1.286 1.286 0.000 18 4 no 0.084 0 0 1 89 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.015 0 0 1 91 VAL QG 3 no 100.0 0.0 0.000 0.001 0.001 24 2 no 0.095 0 0 1 93 LEU QB 15 no 75.0 99.0 0.082 0.083 0.001 18 4 no 0.111 0 0 1 93 LEU QD 7 no 5.0 0.0 0.000 0.007 0.007 22 6 no 0.157 0 0 1 95 ILE QG 4 no 100.0 100.0 1.175 1.175 0.001 24 5 no 0.052 0 0 1 96 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 99 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 100 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 101 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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