NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
461814 | 2e7k | 11226 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2e7k save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 94 _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 0.006 _Stereo_assign_list.Total_e_high_states 182.576 _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 7 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0 1 9 MET QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0 1 9 MET QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0 1 10 VAL QG 25 no 100.0 100.0 12.483 12.483 0.000 11 0 no 0.000 0 0 1 11 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 12 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0 1 13 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 14 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 14 LYS QE 22 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.054 0 0 1 14 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 17 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0 1 20 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 20 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.001 0 0 1 21 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 22 VAL QG 2 no 100.0 100.0 6.686 6.686 0.000 39 11 no 0.010 0 0 1 24 PHE QB 6 no 100.0 100.0 2.507 2.507 0.000 27 15 no 0.008 0 0 1 25 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 25 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.016 0 0 1 26 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 27 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 27 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0 1 30 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 30 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0 1 31 LEU QB 12 no 100.0 100.0 1.550 1.550 0.000 17 10 no 0.000 0 0 1 31 LEU QD 1 no 100.0 100.0 21.743 21.743 0.000 47 19 no 0.011 0 0 1 32 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0 1 33 ILE QG 7 no 100.0 100.0 3.838 3.838 0.000 23 7 no 0.000 0 0 1 35 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 36 ILE QG 16 no 100.0 100.0 1.203 1.203 0.000 15 3 no 0.004 0 0 1 37 LEU QB 61 no 100.0 100.0 1.450 1.450 0.000 6 2 no 0.000 0 0 1 37 LEU QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 HIS QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0 1 41 MET QB 13 no 100.0 100.0 0.431 0.431 0.000 16 4 no 0.001 0 0 1 41 MET QG 31 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.003 0 0 1 42 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 44 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0 1 45 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.016 0 0 1 45 GLN QE 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 45 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.015 0 0 1 47 LEU QB 32 no 100.0 100.0 2.445 2.445 0.000 10 4 no 0.001 0 0 1 47 LEU QD 15 no 100.0 100.0 11.931 11.931 0.000 16 9 no 0.000 0 0 1 48 LEU QB 18 no 100.0 100.0 0.758 0.758 0.000 15 5 no 0.000 0 0 1 48 LEU QD 11 no 100.0 100.0 21.782 21.782 0.000 17 8 no 0.022 0 0 1 49 HIS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 51 GLY QA 65 no 100.0 100.0 1.518 1.518 0.000 5 0 no 0.000 0 0 1 52 ASP QB 4 no 100.0 100.0 4.721 4.721 0.000 30 7 no 0.005 0 0 1 53 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 54 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 55 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.035 0 0 1 55 LYS QE 51 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.035 0 0 1 55 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 57 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 58 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 58 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 59 GLY QA 80 no 100.0 100.0 3.005 3.005 0.000 4 2 no 0.025 0 0 1 60 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 60 GLN QG 92 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 61 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 PRO QD 47 no 100.0 100.0 1.005 1.005 0.000 8 4 no 0.000 0 0 1 62 VAL QG 10 no 100.0 100.0 3.669 3.669 0.000 20 5 no 0.030 0 0 1 65 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 66 PRO QB 9 no 100.0 100.0 4.225 4.225 0.000 21 11 no 0.023 0 0 1 66 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 66 PRO QG 23 no 100.0 100.0 0.296 0.296 0.000 13 5 no 0.003 0 0 1 67 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0 1 69 LEU QB 8 no 100.0 100.0 4.108 4.108 0.000 22 11 no 0.004 0 0 1 69 LEU QD 3 no 100.0 100.0 17.493 17.493 0.000 35 15 no 0.002 0 0 1 70 GLN QE 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 GLN QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 71 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0 1 72 LEU QB 27 no 100.0 100.0 1.507 1.508 0.000 11 5 no 0.025 0 0 1 72 LEU QD 17 no 100.0 100.0 3.256 3.256 0.000 15 4 no 0.008 0 0 1 73 LEU QB 26 no 100.0 100.0 1.733 1.733 0.000 11 4 no 0.007 0 0 1 73 LEU QD 14 no 100.0 100.0 23.597 23.597 0.000 16 6 no 0.000 0 0 1 74 ARG QD 28 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.033 0 0 1 74 ARG QG 35 no 100.0 100.0 1.791 1.791 0.000 9 0 no 0.000 0 0 1 75 ASN QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 77 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 80 VAL QG 5 no 100.0 100.0 14.060 14.060 0.000 28 6 no 0.003 0 0 1 81 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0 1 82 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0 1 82 LEU QD 42 no 100.0 100.0 4.458 4.458 0.000 8 2 no 0.000 0 0 1 83 LYS QD 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 83 LYS QE 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 83 LYS QG 20 no 100.0 100.0 1.329 1.329 0.000 14 2 no 0.000 0 0 1 85 LEU QB 19 no 100.0 99.8 1.993 1.997 0.004 14 2 no 0.094 0 0 1 85 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.003 0 0 1 86 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 87 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 stop_ save_
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