NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
561587 | 2m5o | 19068 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m5o save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 113 _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 0.061 _Stereo_assign_list.Total_e_high_states 249.592 _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 MET QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 SER QB 103 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.205 0 0 1 14 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 15 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 16 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 ASP QB 104 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.098 0 0 1 18 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 19 VAL QG 8 no 100.0 100.0 12.265 12.268 0.003 46 13 no 0.117 0 0 1 20 VAL QG 5 no 100.0 99.9 24.584 24.600 0.016 54 9 no 0.251 0 0 1 22 MET QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 22 MET QG 30 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.030 0 0 1 23 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 24 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 24 LYS QD 65 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.014 0 0 1 24 LYS QE 22 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.017 0 0 1 24 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.015 0 0 1 25 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 25 GLU QG 57 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.064 0 0 1 26 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 26 LEU QD 4 no 100.0 100.0 11.996 11.996 0.000 57 19 no 0.072 0 0 1 27 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0 1 27 LEU QD 12 no 100.0 100.0 17.516 17.516 0.000 37 6 no 0.000 0 0 1 28 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 30 ARG QD 48 no 0.0 0.0 0.000 0.000 0.000 12 4 no 0.072 0 0 1 30 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.034 0 0 1 31 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0 1 32 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 32 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0 1 33 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 33 PRO QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 VAL QG 10 no 100.0 100.0 11.405 11.405 0.000 40 6 no 0.000 0 0 1 36 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 36 GLN QE 29 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0 1 36 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0 1 37 GLU QG 74 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.193 0 0 1 38 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 39 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 41 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.000 0 0 1 42 VAL QG 13 no 100.0 100.0 5.608 5.610 0.002 32 8 no 0.081 0 0 1 43 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 45 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.072 0 0 1 45 LYS QE 16 no 100.0 0.0 0.000 0.000 0.000 22 14 no 0.028 0 0 1 45 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.030 0 0 1 46 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 47 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 48 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.008 0 0 1 48 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 49 ASP QB 91 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.121 0 0 1 50 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 51 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 52 VAL QG 1 no 100.0 100.0 39.555 39.555 0.000 60 9 no 0.054 0 0 1 53 GLN QB 82 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.070 0 0 1 53 GLN QE 41 no 100.0 0.0 0.000 0.000 0.000 14 14 no 0.008 0 0 1 53 GLN QG 58 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.124 0 0 1 54 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.050 0 0 1 54 LEU QD 9 no 100.0 100.0 15.686 15.690 0.004 40 6 no 0.110 0 0 1 55 LYS QB 15 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.000 0 0 1 55 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 55 LYS QG 23 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.024 0 0 1 56 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.008 0 0 1 56 LEU QD 3 no 100.0 100.0 15.118 15.120 0.002 58 13 no 0.133 0 0 1 57 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.034 0 0 1 57 GLN QE 72 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.156 0 0 1 58 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 60 CYS QB 38 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.082 0 0 1 63 CYS QB 96 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 64 PRO QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 65 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 66 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 67 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.042 0 0 1 68 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 70 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 70 LEU QD 14 no 100.0 100.0 11.775 11.779 0.004 30 7 no 0.135 0 0 1 71 LYS QG 24 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.008 0 0 1 72 ASN QB 19 no 100.0 0.0 0.000 0.002 0.002 18 4 no 0.092 0 0 1 72 ASN QD 81 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.202 0 0 1 73 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 74 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 75 GLN QE 66 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.024 0 0 1 75 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 76 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.027 0 0 1 76 ASN QD 79 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 77 MET QB 55 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 77 MET QG 17 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.056 0 0 1 78 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.047 0 0 1 78 LEU QD 11 no 100.0 100.0 12.264 12.265 0.001 40 8 no 0.071 0 0 1 79 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0 1 79 GLN QE 40 no 100.0 0.0 0.000 0.000 0.000 14 12 no 0.000 0 0 1 79 GLN QG 20 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.040 0 0 1 80 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 81 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 82 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 83 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 83 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 83 PRO QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 84 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 84 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 85 VAL QG 2 no 100.0 100.0 14.452 14.454 0.002 59 20 no 0.071 0 0 1 86 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 86 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 87 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 88 VAL QG 7 no 100.0 100.0 29.019 29.021 0.001 47 12 no 0.085 0 0 1 89 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0 1 89 GLU QG 42 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.125 0 0 1 90 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 90 GLN QE 18 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.027 0 0 1 91 VAL QG 6 no 100.0 100.0 28.288 28.293 0.005 51 14 no 0.135 0 0 1 92 MET QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0 1 92 MET QG 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0 1 94 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 95 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 95 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.066 0 0 stop_ save_
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