NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
479421 | 2kwq | 16872 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kwq save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 93 _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 20 _Stereo_assign_list.Total_e_low_states 0.000 _Stereo_assign_list.Total_e_high_states 17.952 _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 5 MET QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 MET QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 8 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 9 ARG QB 49 no 90.0 100.0 0.935 0.935 0.000 12 2 no 0.000 0 0 1 9 ARG QG 31 no 100.0 100.0 0.298 0.298 0.000 17 2 no 0.000 0 0 1 10 GLU QB 35 no 100.0 100.0 0.857 0.857 0.000 16 3 no 0.000 0 0 1 11 GLN QE 40 no 100.0 100.0 1.457 1.457 0.000 15 1 no 0.000 0 0 1 13 CYS QB 85 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 14 ARG QB 26 no 25.0 100.0 0.004 0.004 0.000 18 4 no 0.000 0 0 1 14 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 15 VAL QG 2 no 100.0 100.0 0.479 0.479 0.000 56 12 no 0.000 0 0 1 16 VAL QG 1 no 100.0 100.0 0.419 0.419 0.000 75 19 no 0.000 0 0 1 18 CYS QB 5 no 100.0 100.0 1.099 1.099 0.000 31 6 no 0.000 0 0 1 19 LYS QB 65 no 45.0 100.0 0.028 0.028 0.000 9 2 no 0.000 0 0 1 19 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 21 CYS QB 33 no 100.0 100.0 0.287 0.287 0.000 17 4 no 0.000 0 0 1 22 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 23 TYR QB 75 no 55.0 100.0 0.007 0.007 0.000 5 0 no 0.000 0 0 1 25 HIS QB 41 no 80.0 100.0 0.041 0.041 0.000 15 2 no 0.000 0 0 1 26 PHE QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 28 PRO QB 17 no 100.0 100.0 0.751 0.751 0.000 24 8 no 0.000 0 0 1 28 PRO QD 21 no 5.0 100.0 0.036 0.036 0.000 20 6 no 0.000 0 0 1 28 PRO QG 30 no 70.0 100.0 0.001 0.001 0.000 18 6 no 0.000 0 0 1 29 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 29 LYS QE 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 29 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 32 CYS QB 7 no 100.0 100.0 0.114 0.114 0.000 30 6 no 0.000 0 0 1 33 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0 1 34 SER QB 39 no 25.0 100.0 0.045 0.045 0.000 15 0 no 0.000 0 0 1 35 GLU QB 45 no 100.0 100.0 0.321 0.321 0.000 13 0 no 0.000 0 0 1 35 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 36 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 36 ASN QD 73 no 30.0 100.0 0.376 0.376 0.000 6 2 no 0.000 0 0 1 37 HIS QB 22 no 100.0 100.0 0.325 0.325 0.000 19 2 no 0.000 0 0 1 38 ASP QB 50 no 75.0 100.0 0.123 0.123 0.000 12 3 no 0.000 0 0 1 39 PHE QB 23 no 95.0 100.0 0.073 0.073 0.000 19 4 no 0.000 0 0 1 40 HIS QB 38 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.000 0 0 1 43 ASN QB 43 no 10.0 100.0 0.001 0.001 0.000 14 3 no 0.000 0 0 1 43 ASN QD 57 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 44 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 16 5 no 0.000 0 0 1 45 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 18 2 no 0.000 0 0 1 46 LYS QB 20 no 30.0 100.0 0.017 0.017 0.000 20 2 no 0.000 0 0 1 46 LYS QE 61 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 46 LYS QG 14 no 100.0 0.0 0.000 0.000 0.000 24 4 no 0.000 0 0 1 47 ARG QB 25 no 55.0 100.0 0.161 0.161 0.000 18 3 no 0.000 0 0 1 47 ARG QD 72 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 49 PHE QB 4 no 100.0 100.0 2.315 2.315 0.000 32 10 no 0.000 0 0 1 50 LYS QG 18 no 95.0 100.0 0.191 0.191 0.000 23 5 no 0.000 0 0 1 51 CYS QB 6 no 85.0 100.0 0.066 0.066 0.000 31 9 no 0.000 0 0 1 52 PRO QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 17 9 no 0.000 0 0 1 52 PRO QG 64 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0 1 53 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 54 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 ASN QB 16 no 100.0 100.0 0.215 0.215 0.000 24 6 no 0.000 0 0 1 55 ASN QD 19 no 100.0 0.0 0.000 0.000 0.000 23 6 no 0.000 0 0 1 56 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0 1 56 ARG QG 46 no 85.0 100.0 1.809 1.809 0.000 13 1 no 0.000 0 0 1 58 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 59 SER QB 11 no 95.0 100.0 0.153 0.153 0.000 28 8 no 0.000 0 0 1 60 LEU QB 29 no 60.0 100.0 0.010 0.010 0.000 18 6 no 0.000 0 0 1 60 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 28 10 no 0.000 0 0 1 61 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 62 ARG QG 68 no 25.0 100.0 0.036 0.036 0.000 6 0 no 0.000 0 0 1 63 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0 1 64 PRO QB 32 no 100.0 100.0 0.213 0.213 0.000 17 3 no 0.000 0 0 1 64 PRO QD 9 no 100.0 100.0 2.216 2.216 0.000 29 6 no 0.000 0 0 1 64 PRO QG 8 no 100.0 100.0 0.573 0.573 0.000 30 9 no 0.000 0 0 1 65 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 66 LYS QB 63 no 15.0 100.0 0.011 0.011 0.000 9 0 no 0.000 0 0 1 66 LYS QG 66 no 35.0 100.0 0.139 0.139 0.000 8 0 no 0.000 0 0 1 67 HIS QB 53 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0 1 68 CYS QB 13 no 100.0 100.0 0.103 0.103 0.000 27 6 no 0.000 0 0 1 69 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 71 CYS QB 15 no 85.0 100.0 0.020 0.020 0.000 24 6 no 0.000 0 0 1 72 GLY QA 44 no 70.0 100.0 0.051 0.051 0.000 14 8 no 0.000 0 0 1 73 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 74 PHE QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 75 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0 1 75 LYS QG 51 no 20.0 100.0 0.001 0.001 0.000 12 4 no 0.000 0 0 1 76 TRP QB 10 no 100.0 100.0 0.927 0.927 0.000 29 13 no 0.000 0 0 1 77 GLU QB 47 no 100.0 100.0 0.642 0.642 0.000 13 5 no 0.000 0 0 1 77 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 78 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 1 78 ARG QD 59 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 79 VAL QG 3 no 20.0 100.0 0.005 0.005 0.000 37 7 no 0.000 0 0 1 80 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 81 MET QB 54 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 84 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 85 LYS QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 87 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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