NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
395564 | 1rwu | 6102 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1rwu save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 34 _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 15 _Stereo_assign_list.Total_e_low_states 0.010 _Stereo_assign_list.Total_e_high_states 8.325 _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 37 PHE QB 10 no 60.0 100.0 0.003 0.003 0.000 5 0 no 0.000 0 0 1 39 TYR QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 40 LYS QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 41 VAL QG 7 no 100.0 100.0 0.186 0.186 0.000 8 4 no 0.010 0 0 1 44 GLN QB 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 44 GLN QG 24 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 46 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 48 GLU QG 23 no 86.7 100.0 0.068 0.068 0.000 3 0 no 0.000 0 0 1 53 VAL QG 6 no 100.0 100.0 0.620 0.620 0.000 8 1 no 0.000 0 0 1 56 VAL QG 3 no 100.0 100.0 0.355 0.355 0.000 11 1 no 0.000 0 0 1 57 VAL QG 1 no 100.0 95.3 0.136 0.143 0.007 16 3 no 0.167 0 0 1 58 GLN QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 59 ARG QG 13 no 80.0 99.4 0.126 0.126 0.001 4 0 no 0.071 0 0 1 60 HIS QB 22 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.146 0 0 1 62 PRO QG 32 no 100.0 54.5 0.001 0.002 0.001 2 0 no 0.069 0 0 1 64 ASP QB 21 no 80.0 100.0 0.011 0.011 0.000 3 0 no 0.000 0 0 1 65 TYR QB 26 no 13.3 50.1 0.000 0.001 0.000 3 3 no 0.076 0 0 1 69 VAL QG 8 no 100.0 100.0 2.674 2.674 0.000 6 0 no 0.000 0 0 1 76 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 77 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 80 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 85 ASN QB 11 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0 1 85 ASN QD 17 no 26.7 99.5 0.054 0.054 0.000 4 1 no 0.049 0 0 1 90 GLU QG 28 no 13.3 82.6 0.001 0.001 0.000 2 0 no 0.055 0 0 1 92 VAL QG 2 no 40.0 99.7 0.076 0.077 0.000 13 0 no 0.043 0 0 1 96 TYR QB 19 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.023 0 0 1 97 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 99 LEU QB 5 no 100.0 100.0 0.002 0.002 0.000 9 2 no 0.063 0 0 1 99 LEU QD 4 no 46.7 99.6 0.002 0.002 0.000 11 4 no 0.010 0 0 1 100 GLY QA 25 no 20.0 100.0 0.002 0.002 0.000 3 2 no 0.000 0 0 1 101 LYS QG 18 no 100.0 100.0 1.030 1.030 0.000 3 0 no 0.006 0 0 1 105 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 109 LEU QD 9 no 100.0 100.0 2.966 2.966 0.000 5 0 no 0.000 0 0 stop_ save_
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