NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
460618 | 2cs5 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2cs5 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 115 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 0.9 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 14.617 _Stereo_assign_list.Total_e_high_states 205.829 _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 11 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 12 PRO QD 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 16 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 17 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 18 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 18 LEU QD 12 no 100.0 100.0 7.740 7.740 0.000 16 4 no 0.026 0 0 1 20 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 20 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 20 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 21 MET QB 26 no 100.0 100.0 1.848 1.848 0.000 9 2 no 0.000 0 0 1 21 MET QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 22 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.072 0 0 1 22 LYS QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 PRO QB 35 no 100.0 100.0 0.862 0.862 0.000 8 4 no 0.000 0 0 1 23 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.072 0 0 1 24 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 27 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 28 ARG QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 30 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 31 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 32 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0 1 33 VAL QG 8 no 100.0 100.0 10.178 10.178 0.000 23 6 no 0.002 0 0 1 34 LYS QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 1 34 LYS QE 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0 1 35 GLY QA 14 no 100.0 100.0 1.784 1.784 0.000 16 9 no 0.002 0 0 1 36 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 37 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 38 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 GLN QB 87 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 39 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 40 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 LYS QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0 1 41 MET QB 18 no 100.0 100.0 0.625 0.625 0.000 13 8 no 0.002 0 0 1 41 MET QG 13 no 100.0 100.0 0.664 0.664 0.000 16 9 no 0.000 0 0 1 42 PRO QB 21 no 100.0 100.0 2.060 2.060 0.000 12 2 no 0.013 0 0 1 42 PRO QD 27 no 100.0 100.0 0.739 0.739 0.000 9 5 no 0.000 0 0 1 42 PRO QG 71 no 80.0 100.0 0.085 0.085 0.000 4 0 no 0.000 0 0 1 43 VAL QG 3 no 100.0 100.0 21.481 21.481 0.000 31 9 no 0.001 0 0 1 44 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 45 VAL QG 1 no 100.0 100.0 15.618 15.618 0.000 42 11 no 0.015 0 0 1 47 ARG QB 33 no 100.0 100.0 1.446 1.446 0.000 8 2 no 0.001 0 0 1 47 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0 1 47 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 48 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.004 0 0 1 50 PRO QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 PRO QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 53 PRO QB 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 53 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 53 PRO QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 ASP QB 19 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.008 0 0 1 56 LEU QD 11 no 100.0 100.0 2.737 2.737 0.000 16 2 no 0.000 0 0 1 57 CYS QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 58 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0 1 59 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0 1 60 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 60 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0 1 61 LEU QB 22 no 100.0 100.0 1.833 1.833 0.000 12 6 no 0.000 0 0 1 61 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 24 10 no 0.006 0 0 1 62 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.003 0 0 1 64 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 65 ASP QB 16 no 100.0 100.0 0.448 0.448 0.000 14 6 no 0.034 0 0 1 66 GLN QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 66 GLN QE 114 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 66 GLN QG 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0 1 67 VAL QG 6 no 100.0 100.0 18.714 18.714 0.000 24 5 no 0.000 0 0 1 68 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 69 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 69 LEU QD 9 no 100.0 100.0 13.834 13.834 0.000 20 8 no 0.004 0 0 1 70 ILE QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 71 ASN QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 71 ASN QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 72 GLY QA 82 no 100.0 100.0 0.779 0.779 0.000 4 2 no 0.000 0 0 1 74 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.004 0 0 1 75 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 77 GLU QG 61 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0 1 81 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 82 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 83 VAL QG 4 no 100.0 35.9 8.194 22.810 14.616 28 7 yes 4.776 46 59 1 84 VAL QG 15 no 100.0 100.0 7.406 7.406 0.000 14 0 no 0.000 0 0 1 85 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0 1 85 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 86 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 88 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 88 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 92 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 97 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 98 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 98 LEU QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 99 MET QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 99 MET QG 113 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 100 LEU QB 17 no 100.0 100.0 0.707 0.707 0.000 14 8 no 0.003 0 0 1 100 LEU QD 5 no 100.0 100.0 17.634 17.634 0.000 28 10 no 0.001 0 0 1 101 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 101 LEU QD 10 no 100.0 100.0 23.173 23.173 0.000 18 6 no 0.000 0 0 1 102 VAL QG 2 no 100.0 100.0 27.592 27.593 0.000 38 10 no 0.024 0 0 1 103 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 104 PRO QB 31 no 100.0 100.0 3.033 3.034 0.000 8 1 no 0.024 0 0 1 104 PRO QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 105 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 107 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 108 TYR QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 109 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 110 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 111 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 112 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 115 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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