NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
420164 | 2eed | 10163 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2eed save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 110 _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 0.004 _Stereo_assign_list.Total_e_high_states 422.027 _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 9 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.002 0 0 1 10 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 13 LYS QB 45 no 100.0 100.0 0.408 0.408 0.000 12 0 no 0.006 0 0 1 13 LYS QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.020 0 0 1 14 VAL QG 12 no 100.0 100.0 15.446 15.446 0.000 26 3 no 0.000 0 0 1 16 SER QB 29 no 100.0 100.0 1.013 1.013 0.000 16 7 no 0.003 0 0 1 17 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0 1 17 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 20 GLY QA 46 no 100.0 100.0 1.957 1.957 0.000 12 1 no 0.027 0 0 1 21 LEU QB 59 no 100.0 100.0 0.884 0.885 0.000 11 5 no 0.077 0 0 1 21 LEU QD 4 no 100.0 100.0 10.919 10.919 0.000 37 15 no 0.000 0 0 1 22 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.083 0 0 1 23 LYS QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 PHE QB 39 no 100.0 100.0 0.513 0.513 0.000 14 5 no 0.042 0 0 1 26 VAL QG 14 no 100.0 100.0 26.281 26.281 0.000 25 9 no 0.000 0 0 1 27 GLY QA 69 no 100.0 100.0 1.209 1.209 0.000 8 3 no 0.002 0 0 1 28 GLN QB 49 no 100.0 100.0 1.279 1.280 0.000 12 3 no 0.037 0 0 1 28 GLN QE 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.042 0 0 1 29 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.002 0 0 1 29 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.001 0 0 1 30 SER QB 18 no 100.0 100.0 2.310 2.310 0.000 21 3 no 0.004 0 0 1 31 SER QB 36 no 100.0 100.0 2.754 2.754 0.000 14 3 no 0.011 0 0 1 32 PHE QB 43 no 100.0 100.0 1.177 1.177 0.000 13 4 no 0.003 0 0 1 33 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 34 VAL QG 20 no 100.0 100.0 12.658 12.658 0.000 21 7 no 0.000 0 0 1 35 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 36 CYS QB 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 37 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 38 LYS QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 40 GLY QA 71 no 55.0 100.0 0.320 0.320 0.000 7 0 no 0.000 0 0 1 41 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 42 ASN QB 28 no 100.0 100.0 2.889 2.889 0.000 16 6 no 0.057 0 0 1 42 ASN QD 85 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.057 0 0 1 43 MET QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0 1 44 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 44 LEU QD 9 no 100.0 100.0 17.258 17.258 0.000 29 10 no 0.000 0 0 1 45 LEU QB 52 no 100.0 100.0 1.962 1.962 0.000 12 4 no 0.002 0 0 1 45 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.015 0 0 1 46 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.002 0 0 1 47 GLY QA 67 no 100.0 100.0 0.504 0.504 0.000 8 1 no 0.018 0 0 1 48 VAL QG 24 no 100.0 100.0 4.424 4.425 0.000 19 5 no 0.025 0 0 1 49 HIS QB 83 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 51 PRO QD 70 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.002 0 0 1 54 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 PRO QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 PRO QG 103 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.065 0 0 1 56 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 56 GLU QG 61 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.095 0 0 1 57 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0 1 58 VAL QG 7 no 100.0 100.0 36.192 36.192 0.000 32 11 no 0.014 0 0 1 60 MET QB 55 no 100.0 100.0 0.495 0.495 0.000 12 6 no 0.004 0 0 1 61 LYS QB 32 no 100.0 100.0 1.416 1.416 0.000 15 6 no 0.062 0 0 1 61 LYS QD 68 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.062 0 0 1 61 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0 1 62 HIS QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 63 VAL QG 13 no 100.0 100.0 21.680 21.680 0.000 25 9 no 0.001 0 0 1 64 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 65 ASN QB 84 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0 1 66 GLN QB 48 no 100.0 100.0 1.748 1.748 0.000 12 2 no 0.002 0 0 1 66 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 67 GLN QB 26 no 100.0 100.0 1.387 1.387 0.000 18 6 no 0.002 0 0 1 67 GLN QG 25 no 100.0 100.0 1.394 1.394 0.000 18 6 no 0.001 0 0 1 68 TYR QB 44 no 100.0 100.0 1.036 1.036 0.000 13 5 no 0.000 0 0 1 69 ASN QB 27 no 100.0 100.0 1.405 1.405 0.000 18 8 no 0.001 0 0 1 69 ASN QD 31 no 100.0 100.0 1.377 1.377 0.000 15 5 no 0.000 0 0 1 70 VAL QG 1 no 100.0 100.0 41.206 41.206 0.000 48 14 no 0.004 0 0 1 72 TYR QB 33 no 100.0 100.0 1.266 1.266 0.000 15 7 no 0.024 0 0 1 73 VAL QG 8 no 100.0 100.0 32.422 32.422 0.000 31 9 no 0.013 0 0 1 74 VAL QG 6 no 100.0 100.0 31.408 31.408 0.000 32 4 no 0.006 0 0 1 75 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0 1 75 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 76 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0 1 77 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.000 0 0 1 77 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.002 0 0 1 77 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.006 0 0 1 78 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 80 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 81 VAL QG 16 no 100.0 100.0 15.152 15.152 0.000 22 6 no 0.001 0 0 1 82 LEU QB 23 no 100.0 100.0 2.180 2.180 0.000 20 12 no 0.000 0 0 1 82 LEU QD 5 no 100.0 100.0 22.318 22.318 0.000 33 12 no 0.000 0 0 1 84 VAL QG 15 no 100.0 100.0 18.889 18.889 0.000 24 10 no 0.000 0 0 1 85 LYS QB 10 no 100.0 100.0 3.656 3.656 0.000 29 12 no 0.006 0 0 1 85 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 85 LYS QE 19 no 100.0 100.0 0.807 0.807 0.000 21 7 no 0.000 0 0 1 85 LYS QG 35 no 100.0 100.0 2.891 2.891 0.000 14 3 no 0.000 0 0 1 86 TRP QB 50 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 87 GLY QA 57 no 100.0 100.0 0.621 0.621 0.000 11 0 no 0.003 0 0 1 88 GLU QB 93 no 100.0 100.0 0.386 0.386 0.000 4 2 no 0.005 0 0 1 88 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 89 GLU QB 42 no 100.0 100.0 1.026 1.026 0.000 13 0 no 0.000 0 0 1 89 GLU QG 47 no 100.0 100.0 0.626 0.626 0.000 12 2 no 0.002 0 0 1 90 HIS QB 58 no 100.0 100.0 6.021 6.021 0.000 11 3 no 0.028 0 0 1 91 ILE QG 17 no 100.0 100.0 2.432 2.432 0.000 22 10 no 0.002 0 0 1 92 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 92 PRO QD 30 no 100.0 100.0 0.887 0.887 0.000 15 3 no 0.002 0 0 1 92 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 93 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 94 SER QB 11 no 100.0 100.0 6.200 6.200 0.000 27 9 no 0.016 0 0 1 95 PRO QB 81 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 95 PRO QD 98 no 100.0 100.0 2.477 2.477 0.000 2 0 no 0.000 0 0 1 95 PRO QG 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 96 PHE QB 22 no 100.0 100.0 4.302 4.302 0.000 20 10 no 0.000 0 0 1 97 HIS QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 98 VAL QG 2 no 100.0 100.0 34.668 34.668 0.000 37 10 no 0.001 0 0 1 100 VAL QG 3 no 100.0 100.0 15.884 15.884 0.000 37 11 no 0.001 0 0 1 101 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 101 PRO QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 stop_ save_
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