NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
508976 | 2ysl | 11234 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ysl save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 62 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 1.6 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 3.223 _Stereo_assign_list.Total_e_high_states 61.558 _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 8 MET QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 17 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0 1 17 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0 1 19 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 20 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 GLU QG 36 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.230 0 0 1 21 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 22 ILE QG 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.057 0 0 1 23 CYS QB 2 no 100.0 100.0 1.833 1.833 0.000 19 3 no 0.017 0 0 1 24 PRO QB 16 no 100.0 100.0 1.102 1.102 0.000 9 5 no 0.003 0 0 1 24 PRO QG 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 25 ILE QG 5 no 100.0 100.0 0.614 0.614 0.000 15 1 no 0.000 0 0 1 26 CYS QB 24 no 100.0 100.0 1.650 1.650 0.000 7 0 no 0.000 0 0 1 27 LEU QB 22 no 100.0 100.0 0.822 0.822 0.000 8 4 no 0.004 0 0 1 27 LEU QD 15 no 100.0 100.0 6.399 6.399 0.000 10 4 no 0.000 0 0 1 28 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0 1 29 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0 1 30 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 30 LEU QD 1 no 100.0 99.5 10.736 10.787 0.051 42 18 no 0.259 0 0 1 31 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0 1 33 PRO QD 40 no 100.0 99.3 1.550 1.560 0.010 4 2 no 0.259 0 0 1 33 PRO QG 41 no 100.0 74.0 4.071 5.501 1.430 3 2 no 0.217 0 0 1 34 VAL QG 9 no 100.0 80.9 7.055 8.722 1.667 14 1 yes 1.271 20 33 1 36 ILE QG 14 no 100.0 100.0 0.722 0.722 0.000 12 0 no 0.010 0 0 1 37 ASP QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0 1 38 CYS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 GLY QA 35 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.240 0 0 1 40 HIS QB 12 no 100.0 100.0 1.575 1.576 0.000 13 0 no 0.040 0 0 1 41 ASN QB 11 no 100.0 99.8 1.231 1.233 0.002 14 6 no 0.147 0 0 1 41 ASN QD 10 no 100.0 99.7 0.728 0.730 0.002 14 3 no 0.147 0 0 1 42 PHE QB 3 no 100.0 100.0 0.950 0.950 0.000 18 3 no 0.000 0 0 1 43 CYS QB 21 no 100.0 0.0 0.000 0.029 0.029 8 4 no 0.235 0 0 1 44 LEU QD 8 no 100.0 100.0 9.215 9.215 0.000 14 0 no 0.000 0 0 1 45 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 45 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 CYS QB 6 no 100.0 100.0 1.540 1.540 0.000 15 2 no 0.000 0 0 1 47 ILE QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 GLN QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0 1 49 GLN QG 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 50 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 52 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0 1 52 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 56 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0 1 57 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 58 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 CYS QB 7 no 100.0 100.0 4.433 4.435 0.002 14 0 no 0.123 0 0 1 61 PRO QD 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0 1 61 PRO QG 17 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.220 0 0 1 62 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0 1 63 CYS QB 32 no 100.0 100.0 2.108 2.108 0.000 4 0 no 0.004 0 0 1 64 LYS QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 67 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 68 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 68 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 72 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 73 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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