NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
650693 | 6y96 | 34498 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6y96 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 0.375 _Stereo_assign_list.Total_e_high_states 201.351 _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 3 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 ARG QD 55 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.268 0 0 1 10 ARG QG 28 no 100.0 0.0 0.000 0.007 0.007 10 0 no 0.141 0 0 1 11 ILE QG 46 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.140 0 0 1 16 ARG QD 54 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.133 0 0 1 16 ARG QG 45 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.094 0 0 1 23 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0 1 24 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0 1 27 LYS QB 5 no 100.0 99.1 3.513 3.545 0.032 33 9 no 0.226 0 0 1 27 LYS QE 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.033 0 0 1 27 LYS QG 34 no 100.0 99.8 1.571 1.575 0.003 9 0 no 0.092 0 0 1 28 ARG QD 16 no 100.0 99.8 3.327 3.332 0.005 18 6 no 0.131 0 0 1 28 ARG QG 47 no 100.0 99.7 1.336 1.339 0.004 6 2 no 0.216 0 0 1 31 VAL QG 2 no 100.0 100.0 31.485 31.487 0.002 38 9 no 0.080 0 0 1 32 ASP QB 10 no 100.0 99.9 5.774 5.782 0.008 27 7 no 0.138 0 0 1 33 SER QB 44 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.069 0 0 1 34 ILE QG 21 no 100.0 99.9 4.021 4.024 0.004 15 6 no 0.086 0 0 1 35 LYS QB 42 no 100.0 99.7 2.593 2.599 0.007 7 0 no 0.152 0 0 1 35 LYS QD 50 no 100.0 100.0 1.102 1.102 0.000 5 1 no 0.016 0 0 1 35 LYS QG 27 no 100.0 100.0 1.070 1.070 0.000 11 3 no 0.000 0 0 1 37 GLN QB 19 no 100.0 99.7 1.577 1.582 0.005 15 0 no 0.098 0 0 1 38 PHE QB 24 no 100.0 99.8 2.001 2.005 0.004 12 3 no 0.089 0 0 1 39 GLY QA 8 no 100.0 100.0 2.456 2.457 0.001 30 7 no 0.046 0 0 1 40 PHE QB 69 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 41 LEU QB 3 no 100.0 99.2 3.623 3.652 0.029 37 11 no 0.161 0 0 1 41 LEU QD 4 no 100.0 0.0 0.000 0.003 0.003 34 10 no 0.092 0 0 1 43 PHE QB 9 no 100.0 99.8 8.347 8.362 0.016 29 13 no 0.164 0 0 1 48 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0 1 49 LYS QE 64 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.120 0 0 1 49 LYS QG 41 no 100.0 100.0 0.891 0.891 0.000 7 0 no 0.074 0 0 1 50 LYS QB 38 no 100.0 99.9 2.425 2.426 0.001 8 1 no 0.102 0 0 1 50 LYS QD 29 no 100.0 99.9 3.355 3.360 0.004 10 3 no 0.138 0 0 1 50 LYS QE 57 no 0.0 0.0 0.000 0.001 0.001 4 2 no 0.075 0 0 1 50 LYS QG 63 no 90.0 100.0 0.195 0.195 0.000 2 0 no 0.000 0 0 1 51 LEU QB 13 no 100.0 99.9 8.162 8.168 0.006 25 9 no 0.120 0 0 1 51 LEU QD 7 no 100.0 0.0 0.000 0.001 0.001 30 6 no 0.055 0 0 1 54 HIS QB 43 no 100.0 99.8 1.813 1.816 0.003 6 0 no 0.095 0 0 1 55 MET QB 32 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.094 0 0 1 55 MET QG 31 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.118 0 0 1 57 GLU QB 15 no 100.0 99.9 1.874 1.877 0.002 20 3 no 0.125 0 0 1 58 VAL QG 12 no 95.0 0.0 0.000 0.011 0.011 26 12 no 0.214 0 0 1 59 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 65 LEU QB 18 no 100.0 99.9 4.858 4.861 0.004 16 5 no 0.137 0 0 1 65 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.073 0 0 1 66 HIS QB 30 no 100.0 99.8 1.498 1.501 0.003 10 4 no 0.069 0 0 1 67 PRO QB 26 no 100.0 100.0 1.918 1.918 0.001 11 3 no 0.061 0 0 1 67 PRO QD 23 no 100.0 99.9 4.705 4.708 0.003 14 6 no 0.093 0 0 1 68 GLY QA 37 no 100.0 100.0 4.737 4.739 0.002 8 1 no 0.060 0 0 1 69 ASP QB 20 no 100.0 99.2 0.878 0.885 0.007 15 4 no 0.155 0 0 1 72 GLU QG 11 no 100.0 99.4 6.796 6.837 0.042 26 8 no 0.324 0 0 1 74 SER QB 22 no 100.0 0.0 0.000 0.018 0.018 14 4 no 0.231 0 0 1 75 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.048 0 0 1 78 ASN QB 17 no 100.0 99.8 7.288 7.300 0.012 16 0 no 0.192 0 0 1 79 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 81 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0 1 82 GLY QA 59 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.186 0 0 1 83 LYS QG 58 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.309 0 0 1 87 CYS QB 48 no 100.0 0.0 0.000 0.010 0.010 6 4 no 0.142 0 0 1 89 VAL QG 1 no 100.0 100.0 63.918 63.943 0.025 68 14 no 0.150 0 0 1 90 LEU QB 14 no 100.0 98.8 2.173 2.198 0.025 22 7 no 0.262 0 0 1 90 LEU QD 56 no 100.0 0.0 0.000 0.005 0.005 4 2 no 0.143 0 0 1 91 LYS QB 35 no 100.0 99.7 1.132 1.135 0.003 8 0 no 0.125 0 0 1 91 LYS QD 33 no 100.0 99.8 2.056 2.059 0.003 9 0 no 0.170 0 0 1 91 LYS QE 51 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.115 0 0 1 91 LYS QG 39 no 100.0 100.0 1.873 1.874 0.000 8 2 no 0.035 0 0 1 92 ILE QG 6 no 100.0 99.8 4.637 4.649 0.011 31 9 no 0.150 0 0 stop_ save_
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