NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
406137 | 1xgl | 1344 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xgl save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 47 _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 10 _Stereo_assign_list.Total_e_low_states 0.242 _Stereo_assign_list.Total_e_high_states 3.349 _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 ILE QG 29 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.242 0 0 1 4 GLU QB 21 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.198 0 0 1 4 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0 1 5 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 CYS QB 20 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.138 0 0 1 7 CYS QB 23 no 70.0 99.8 1.184 1.186 0.002 5 0 no 0.131 0 0 1 9 SER QB 45 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.067 0 0 1 11 CYS QB 4 no 70.0 99.7 0.490 0.491 0.001 11 0 no 0.083 0 0 1 12 SER QB 44 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.078 0 0 1 13 LEU QB 19 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.209 0 0 1 14 TYR QB 43 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.122 0 0 1 15 GLN QB 3 no 20.0 96.1 0.109 0.114 0.004 11 0 no 0.091 0 0 1 15 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 LEU QB 14 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.082 0 0 1 17 GLU QB 18 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.063 0 0 1 17 GLU QG 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 18 ASN QB 9 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.071 0 0 1 19 TYR QB 13 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.063 0 0 1 20 CYS QB 22 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.098 0 0 2 1 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 3 ASN QB 40 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.085 0 0 2 4 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0 2 5 HIS QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0 2 6 LEU QB 5 no 80.0 99.9 0.403 0.403 0.000 11 4 no 0.028 0 0 2 7 CYS QB 37 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.071 0 0 2 8 GLY QA 28 no 100.0 0.0 0.000 0.029 0.029 4 0 no 0.339 0 0 2 9 SER QB 8 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.094 0 0 2 10 HIS QB 2 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.105 0 0 2 11 LEU QB 36 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.090 0 0 2 13 GLU QB 16 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.129 0 0 2 13 GLU QG 11 no 100.0 0.0 0.000 0.002 0.002 9 0 no 0.076 0 0 2 15 LEU QB 1 no 100.0 0.0 0.000 0.015 0.015 12 0 no 0.158 0 0 2 16 TYR QB 7 no 100.0 0.0 0.000 0.010 0.010 10 0 no 0.109 0 0 2 17 LEU QB 27 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.059 0 0 2 19 CYS QB 26 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.252 0 0 2 20 GLY QA 25 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.210 0 0 2 21 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 22 ARG QB 15 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.133 0 0 2 22 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0 2 23 GLY QA 24 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.203 0 0 2 24 PHE QB 10 no 100.0 96.0 0.921 0.959 0.038 9 0 no 0.303 0 0 2 25 PHE QB 33 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.119 0 0 2 26 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0 2 28 PRO QB 12 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.113 0 0 2 28 PRO QD 6 no 100.0 0.0 0.000 0.020 0.020 10 0 no 0.269 0 0 2 28 PRO QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 29 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0 stop_ save_
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