NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
414561 | 2ctl | 11138 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ctl save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 108 _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 0.002 _Stereo_assign_list.Total_e_high_states 213.445 _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 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 GLN QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 ARG QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 14 LEU QB 16 no 100.0 100.0 3.672 3.672 0.000 17 4 no 0.000 0 0 1 14 LEU QD 20 no 100.0 100.0 2.389 2.389 0.000 16 4 no 0.000 0 0 1 15 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0 1 15 ARG QG 53 no 100.0 100.0 1.345 1.345 0.000 9 0 no 0.000 0 0 1 16 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 17 PHE QB 10 no 100.0 100.0 0.834 0.834 0.000 18 3 no 0.000 0 0 1 18 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 19 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 1 19 LEU QD 1 no 100.0 100.0 13.909 13.909 0.000 42 20 no 0.009 0 0 1 20 SER QB 47 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.067 0 0 1 21 VAL QG 3 no 100.0 100.0 17.553 17.553 0.000 31 9 no 0.007 0 0 1 23 VAL QG 5 no 100.0 100.0 22.451 22.451 0.000 24 5 no 0.002 0 0 1 25 PRO QB 85 no 100.0 100.0 3.313 3.313 0.000 5 1 no 0.004 0 0 1 25 PRO QD 32 no 100.0 100.0 3.865 3.865 0.000 14 4 no 0.004 0 0 1 25 PRO QG 44 no 100.0 100.0 2.421 2.421 0.000 11 4 no 0.002 0 0 1 26 LYS QB 80 no 100.0 100.0 0.238 0.238 0.000 6 0 no 0.000 0 0 1 26 LYS QE 84 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.006 0 0 1 26 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.006 0 0 1 27 TYR QB 13 no 100.0 100.0 1.285 1.285 0.000 18 10 no 0.026 0 0 1 28 HIS QB 39 no 100.0 100.0 0.805 0.805 0.000 12 4 no 0.000 0 0 1 29 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 29 PRO QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0 1 30 LYS QB 11 no 100.0 100.0 0.539 0.539 0.000 18 6 no 0.007 0 0 1 30 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0 1 31 ILE QG 21 no 100.0 100.0 5.017 5.017 0.000 16 6 no 0.009 0 0 1 32 ILE QG 7 no 100.0 100.0 0.592 0.592 0.000 20 0 no 0.000 0 0 1 33 GLY QA 68 no 100.0 100.0 1.426 1.426 0.000 7 2 no 0.004 0 0 1 35 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 38 VAL QG 42 no 100.0 100.0 3.703 3.703 0.000 11 2 no 0.000 0 0 1 41 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 41 GLN QG 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0 1 42 ILE QG 46 no 100.0 100.0 1.719 1.719 0.000 10 0 no 0.000 0 0 1 43 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 43 ARG QD 45 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 43 ARG QG 24 no 100.0 100.0 1.460 1.460 0.000 15 0 no 0.000 0 0 1 44 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 44 LEU QD 38 no 100.0 100.0 5.288 5.288 0.000 12 4 no 0.000 0 0 1 45 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 45 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 46 HIS QB 29 no 100.0 100.0 0.510 0.510 0.000 15 4 no 0.000 0 0 1 47 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.030 0 0 1 48 VAL QG 2 no 100.0 100.0 36.550 36.550 0.000 37 12 no 0.004 0 0 1 49 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0 1 50 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 51 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0 1 51 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0 1 52 PHE QB 83 no 100.0 100.0 0.462 0.462 0.000 6 4 no 0.000 0 0 1 53 PRO QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 53 PRO QD 36 no 100.0 100.0 0.350 0.350 0.000 13 4 no 0.004 0 0 1 53 PRO QG 41 no 100.0 100.0 1.917 1.917 0.000 11 1 no 0.005 0 0 1 54 ASP QB 18 no 100.0 100.0 1.118 1.118 0.000 16 4 no 0.004 0 0 1 56 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 57 ASP QB 15 no 100.0 100.0 0.750 0.750 0.000 17 4 no 0.015 0 0 1 58 GLY QA 64 no 100.0 100.0 3.543 3.543 0.000 8 4 no 0.009 0 0 1 59 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 60 GLN QB 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 60 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 60 GLN QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 61 PRO QB 69 no 100.0 100.0 1.818 1.818 0.000 7 3 no 0.002 0 0 1 61 PRO QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 PRO QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 62 GLN QB 54 no 100.0 100.0 1.354 1.354 0.000 9 5 no 0.016 0 0 1 62 GLN QE 9 no 100.0 100.0 1.164 1.164 0.000 19 7 no 0.002 0 0 1 62 GLN QG 43 no 100.0 100.0 1.266 1.266 0.000 11 4 no 0.001 0 0 1 63 ASP QB 35 no 100.0 100.0 1.418 1.418 0.000 14 6 no 0.005 0 0 1 64 GLN QB 37 no 100.0 100.0 1.141 1.141 0.000 13 6 no 0.002 0 0 1 64 GLN QE 34 no 100.0 100.0 0.178 0.178 0.000 14 6 no 0.000 0 0 1 64 GLN QG 49 no 100.0 100.0 0.567 0.567 0.000 10 3 no 0.006 0 0 1 65 ILE QG 26 no 100.0 100.0 0.763 0.763 0.000 15 2 no 0.000 0 0 1 67 ILE QG 14 no 100.0 100.0 1.857 1.857 0.000 17 1 no 0.001 0 0 1 69 GLY QA 28 no 100.0 100.0 0.434 0.434 0.000 15 3 no 0.001 0 0 1 70 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 71 GLU QB 48 no 100.0 100.0 0.562 0.562 0.000 10 3 no 0.003 0 0 1 71 GLU QG 25 no 100.0 100.0 2.148 2.148 0.000 15 1 no 0.001 0 0 1 72 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0 1 72 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0 1 73 ASN QB 12 no 100.0 100.0 1.615 1.615 0.000 18 7 no 0.000 0 0 1 73 ASN QD 23 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.000 0 0 1 75 GLU QB 61 no 100.0 100.0 2.724 2.724 0.000 8 1 no 0.002 0 0 1 75 GLU QG 33 no 100.0 100.0 0.898 0.898 0.000 14 5 no 0.009 0 0 1 78 ARG QB 22 no 100.0 100.0 1.307 1.307 0.000 16 7 no 0.000 0 0 1 78 ARG QD 30 no 100.0 100.0 1.654 1.654 0.000 15 10 no 0.000 0 0 1 78 ARG QG 27 no 100.0 100.0 3.831 3.831 0.000 15 3 no 0.014 0 0 1 79 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0 1 81 ILE QG 52 no 100.0 100.0 1.795 1.795 0.000 9 0 no 0.001 0 0 1 82 LEU QB 40 no 100.0 100.0 3.207 3.207 0.000 12 5 no 0.013 0 0 1 82 LEU QD 17 no 100.0 100.0 7.062 7.062 0.000 17 6 no 0.003 0 0 1 83 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.013 0 0 1 83 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0 1 83 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 84 ILE QG 67 no 100.0 100.0 0.328 0.328 0.000 7 0 no 0.000 0 0 1 85 VAL QG 4 no 100.0 100.0 17.011 17.011 0.000 28 10 no 0.005 0 0 1 87 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 87 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 88 LEU QB 8 no 100.0 100.0 1.154 1.154 0.000 19 6 no 0.000 0 0 1 88 LEU QD 6 no 100.0 100.0 15.094 15.094 0.000 22 10 no 0.004 0 0 1 89 GLU QB 60 no 100.0 100.0 2.068 2.068 0.000 8 1 no 0.016 0 0 1 89 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0 1 90 GLN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 91 MET QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 91 MET QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0 1 93 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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