NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
434760 | 2jxl | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jxl save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 81 _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 30 _Stereo_assign_list.Total_e_low_states 0.246 _Stereo_assign_list.Total_e_high_states 19.288 _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 2 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 ILE QG 21 no 100.0 100.0 3.267 3.267 0.001 7 0 no 0.077 0 0 1 5 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0 1 6 LYS QG 36 no 0.0 0.0 0.000 0.014 0.014 6 0 no 0.303 0 0 1 9 VAL QG 11 no 100.0 0.0 0.000 0.016 0.016 10 0 no 0.248 0 0 1 10 GLU QG 57 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.277 0 0 1 11 GLN QB 80 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0 1 11 GLN QG 35 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.163 0 0 1 12 LEU QB 5 no 100.0 99.8 1.790 1.793 0.003 13 3 no 0.141 0 0 1 12 LEU QD 12 no 0.0 0.0 0.000 0.003 0.003 10 6 no 0.124 0 0 1 14 GLU QB 59 no 100.0 100.0 0.598 0.598 0.000 3 0 no 0.000 0 0 1 15 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 GLN QB 2 no 100.0 99.9 0.989 0.989 0.001 15 5 no 0.084 0 0 1 16 GLN QG 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.139 0 0 1 18 ASN QB 34 no 0.0 0.0 0.000 0.010 0.010 6 0 no 0.287 0 0 1 19 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0 1 21 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0 1 25 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0 1 26 ILE QG 15 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0 1 27 PHE QB 19 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 28 VAL QG 1 no 0.0 0.0 0.000 0.005 0.005 18 4 no 0.209 0 0 1 29 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0 1 29 LEU QD 30 no 100.0 0.0 0.000 0.045 0.045 6 0 no 0.389 0 0 1 34 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0 1 35 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0 1 36 ILE QG 38 no 100.0 100.0 0.577 0.577 0.000 5 0 no 0.016 0 0 1 37 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0 1 39 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 39 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0 1 41 LEU QB 4 no 100.0 99.7 1.856 1.862 0.006 13 3 no 0.135 0 0 1 41 LEU QD 16 no 100.0 0.0 0.000 0.029 0.029 8 2 no 0.206 0 0 1 42 GLY QA 3 no 100.0 99.9 3.082 3.086 0.004 14 7 no 0.140 0 0 1 43 LYS QB 76 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.209 0 0 1 43 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0 1 44 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.004 0 0 1 45 MET QB 58 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.140 0 0 1 46 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 ARG QG 50 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.143 0 0 1 47 MET QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0 1 47 MET QG 28 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.356 0 0 1 48 LEU QB 20 no 100.0 100.0 1.146 1.146 0.000 7 0 no 0.022 0 0 1 48 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.071 0 0 1 50 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 52 PRO QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 PRO QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 PRO QB 71 no 100.0 100.0 0.488 0.488 0.000 2 0 no 0.043 0 0 1 54 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 GLU QG 48 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.191 0 0 1 56 GLU QB 27 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.151 0 0 1 57 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 57 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.039 0 0 1 58 GLN QB 22 no 100.0 99.7 1.239 1.244 0.004 7 1 no 0.104 0 0 1 58 GLN QG 46 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.035 0 0 1 61 ILE QG 26 no 100.0 100.0 0.102 0.102 0.000 6 0 no 0.000 0 0 1 62 ASP QB 6 no 100.0 100.0 3.514 3.514 0.000 12 2 no 0.005 0 0 1 63 GLU QB 60 no 93.3 99.7 0.395 0.396 0.001 3 1 no 0.112 0 0 1 64 VAL QG 9 no 3.3 0.0 0.000 0.020 0.020 10 0 no 0.155 0 0 1 65 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0 1 66 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 66 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 67 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 72 VAL QG 8 no 100.0 0.0 0.000 0.016 0.016 10 0 no 0.179 0 0 1 73 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 75 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 76 GLU QB 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0 1 76 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0 1 77 TRP QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 78 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 78 LEU QD 17 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.089 0 0 1 79 VAL QG 24 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.138 0 0 1 80 MET QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 81 MET QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 83 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0 1 83 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0 1 84 CYS QB 23 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.116 0 0 1 85 MET QG 39 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.169 0 0 1 86 LYS QB 62 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.361 0 0 1 87 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0 stop_ save_
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