NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
412094 | 2b3i | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2b3i save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 85 _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 19 _Stereo_assign_list.Total_e_low_states 0.030 _Stereo_assign_list.Total_e_high_states 9.071 _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 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0 1 4 GLN QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0 1 4 GLN QE 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0 1 7 MET QB 11 no 100.0 99.8 0.050 0.051 0.000 11 0 no 0.029 0 0 1 7 MET QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 8 GLY QA 10 no 100.0 99.4 1.445 1.454 0.009 11 0 no 0.150 0 0 1 10 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 TYR QB 33 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.072 0 0 1 14 PRO QB 22 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 14 PRO QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 15 LEU QB 78 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0 1 15 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 TYR QB 20 no 100.0 99.9 0.886 0.886 0.001 8 0 no 0.041 0 0 1 17 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 PRO QB 48 no 100.0 100.0 1.182 1.182 0.000 4 0 no 0.015 0 0 1 18 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0 1 23 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0 1 24 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0 1 26 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0 1 27 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0 1 29 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 13 3 no 0.000 0 0 1 30 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 30 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 31 PHE QB 19 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.045 0 0 1 33 MET QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 34 ASN QB 15 no 100.0 99.7 0.245 0.246 0.001 9 1 no 0.077 0 0 1 34 ASN QD 7 no 100.0 100.0 1.293 1.293 0.000 12 1 no 0.015 0 0 1 35 LYS QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0 1 36 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 37 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0 1 39 HIS QB 27 no 78.9 100.0 0.003 0.003 0.000 6 0 no 0.000 0 0 1 40 ASN QB 45 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.063 0 0 1 40 ASN QD 14 no 100.0 99.1 0.000 0.000 0.000 10 0 no 0.028 0 0 1 41 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 42 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 43 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 44 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0 1 45 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 47 PRO QB 55 no 57.9 99.4 0.024 0.024 0.000 3 0 no 0.038 0 0 1 47 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 50 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0 1 50 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0 1 51 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 PRO QD 43 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.074 0 0 1 55 LEU QB 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0 1 55 LEU QD 3 no 100.0 100.0 0.522 0.522 0.000 13 0 no 0.000 0 0 1 56 SER QB 41 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.055 0 0 1 59 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 60 LEU QB 67 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.084 0 0 1 60 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 62 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0 1 65 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0 1 67 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 68 TYR QB 62 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.116 0 0 1 69 SER QB 24 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.058 0 0 1 70 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 72 LEU QB 21 no 100.0 100.0 0.388 0.388 0.000 7 0 no 0.018 0 0 1 72 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 1 73 GLY QA 61 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.058 0 0 1 75 PRO QB 60 no 100.0 100.0 0.138 0.138 0.000 2 0 no 0.025 0 0 1 75 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 76 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0 1 78 TYR QB 5 no 100.0 100.0 0.181 0.181 0.000 12 0 no 0.018 0 0 1 79 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0 1 80 PHE QB 17 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.060 0 0 1 82 CYS QB 9 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0 1 84 PRO QB 53 no 73.7 100.0 0.889 0.889 0.000 3 0 no 0.000 0 0 1 84 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 84 PRO QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0 1 86 ARG QD 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0 1 90 MET QB 12 no 100.0 100.0 1.794 1.795 0.001 11 2 no 0.051 0 0 1 90 MET QG 32 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 91 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 92 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 94 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 96 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 97 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 97 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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