NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
445671 | 2kkc | 16361 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kkc save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 116 _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 0.018 _Stereo_assign_list.Total_e_high_states 142.075 _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 4 MET QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 MET QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0 1 5 SER QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.013 0 0 1 8 VAL QG 31 no 0.0 0.0 0.000 0.000 0.000 12 0 no 0.010 0 0 1 9 LYS QB 54 no 100.0 100.0 1.786 1.786 0.000 9 0 no 0.002 0 0 1 9 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0 1 11 TYR QB 13 no 100.0 100.0 6.956 6.956 0.000 17 2 no 0.014 0 0 1 12 LEU QB 29 no 100.0 100.0 0.643 0.643 0.000 13 4 no 0.005 0 0 1 12 LEU QD 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 13 LEU QB 3 no 100.0 100.0 5.876 5.876 0.000 20 10 no 0.021 0 0 1 13 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.006 0 0 1 14 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 10 10 no 0.010 0 0 1 15 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0 1 15 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0 1 16 GLU QB 53 no 100.0 100.0 1.017 1.017 0.000 9 0 no 0.026 0 0 1 17 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 ARG QB 28 no 100.0 100.0 2.107 2.107 0.000 13 2 no 0.003 0 0 1 20 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0 1 20 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0 1 21 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0 1 21 GLU QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 ARG QB 116 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 24 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0 1 24 ARG QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 PHE QB 75 no 100.0 100.0 1.123 1.123 0.000 5 2 no 0.000 0 0 1 26 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0 1 27 PHE QB 44 no 100.0 100.0 1.417 1.417 0.000 10 0 no 0.063 0 0 1 28 CYS QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0 1 29 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 30 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 31 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 PRO QD 68 no 100.0 100.0 0.551 0.551 0.000 6 2 no 0.000 0 0 1 32 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 33 PRO QD 22 no 100.0 100.0 0.548 0.548 0.000 15 6 no 0.038 0 0 1 33 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.007 0 0 1 34 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.035 0 0 1 34 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 GLU QB 74 no 100.0 100.0 0.903 0.903 0.000 5 0 no 0.027 0 0 1 36 GLU QG 103 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.073 0 0 1 40 GLY QA 46 no 100.0 100.0 2.252 2.252 0.000 10 3 no 0.006 0 0 1 41 PRO QB 62 no 100.0 100.0 0.395 0.396 0.000 7 3 no 0.016 0 0 1 41 PRO QG 92 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.013 0 0 1 42 GLY QA 23 no 100.0 100.0 0.820 0.820 0.000 15 10 no 0.007 0 0 1 43 PRO QB 59 no 100.0 100.0 6.358 6.358 0.000 8 3 no 0.005 0 0 1 43 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 43 PRO QG 50 no 100.0 100.0 2.418 2.418 0.000 10 4 no 0.006 0 0 1 44 CYS QB 58 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.012 0 0 1 45 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 46 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0 1 47 LEU QB 5 no 100.0 100.0 1.856 1.857 0.001 19 6 no 0.051 0 0 1 47 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.019 0 0 1 48 LEU QB 39 no 100.0 100.0 2.419 2.419 0.000 11 4 no 0.000 0 0 1 48 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.011 0 0 1 49 SER QB 45 no 100.0 99.8 1.496 1.498 0.003 10 2 no 0.063 0 0 1 50 ARG QB 55 no 100.0 99.9 1.814 1.815 0.001 9 2 no 0.052 0 0 1 50 ARG QG 49 no 100.0 100.0 1.275 1.275 0.000 10 4 no 0.012 0 0 1 51 VAL QG 1 no 100.0 100.0 21.810 21.811 0.000 33 4 no 0.015 0 0 1 53 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0 1 54 LEU QB 11 no 100.0 100.0 1.953 1.953 0.000 18 6 no 0.001 0 0 1 54 LEU QD 2 no 100.0 100.0 16.948 16.949 0.002 32 10 no 0.058 0 0 1 56 PRO QB 95 no 100.0 100.0 2.330 2.330 0.000 3 0 no 0.000 0 0 1 58 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 58 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 59 ARG QB 10 no 100.0 100.0 5.157 5.157 0.001 18 5 no 0.039 0 0 1 59 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 59 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 60 PRO QB 114 no 100.0 100.0 0.463 0.463 0.000 2 1 no 0.000 0 0 1 60 PRO QD 38 no 100.0 100.0 1.351 1.351 0.000 11 4 no 0.019 0 0 1 61 GLY QA 67 no 100.0 100.0 0.724 0.724 0.000 6 1 no 0.005 0 0 1 62 GLY QA 37 no 100.0 100.0 2.188 2.188 0.000 11 4 no 0.040 0 0 1 63 PHE QB 7 no 100.0 99.9 3.175 3.177 0.002 18 0 no 0.067 0 0 1 64 GLN QB 30 no 100.0 100.0 2.870 2.870 0.000 13 6 no 0.000 0 0 1 64 GLN QE 9 no 100.0 100.0 1.735 1.735 0.000 18 5 no 0.016 0 0 1 64 GLN QG 32 no 100.0 100.0 0.868 0.868 0.000 12 2 no 0.018 0 0 1 66 HIS QB 6 no 100.0 100.0 2.106 2.106 0.000 19 9 no 0.012 0 0 1 67 TYR QB 42 no 100.0 100.0 2.031 2.031 0.000 10 0 no 0.011 0 0 1 68 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 68 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.030 0 0 1 68 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0 1 70 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 71 ARG QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 71 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 72 GLY QA 48 no 100.0 100.0 0.994 0.994 0.000 10 4 no 0.030 0 0 1 73 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 LEU QB 21 no 100.0 100.0 3.439 3.440 0.001 15 5 no 0.078 0 0 1 74 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.009 0 0 1 75 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.011 0 0 1 77 PHE QB 56 no 100.0 100.0 1.799 1.799 0.000 8 0 no 0.000 0 0 1 79 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 80 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 81 GLU QB 80 no 100.0 100.0 0.319 0.319 0.000 4 0 no 0.026 0 0 1 81 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 82 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 82 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 83 LEU QB 14 no 100.0 100.0 1.692 1.692 0.000 17 3 no 0.028 0 0 1 83 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 85 MET QB 20 no 100.0 99.8 2.536 2.541 0.005 15 0 no 0.084 0 0 1 88 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 89 TYR QB 73 no 100.0 100.0 2.877 2.877 0.000 5 0 no 0.017 0 0 1 90 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 91 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0 1 92 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 93 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 94 ILE QG 25 no 100.0 100.0 2.498 2.498 0.000 14 0 no 0.000 0 0 1 95 PHE QB 24 no 100.0 100.0 1.407 1.407 0.000 14 0 no 0.007 0 0 1 96 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.070 0 0 1 96 ARG QD 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.070 0 0 1 98 TYR QB 12 no 100.0 100.0 1.730 1.730 0.000 18 8 no 0.010 0 0 1 100 LYS QB 17 no 100.0 99.9 1.419 1.420 0.001 16 8 no 0.056 0 0 1 100 LYS QD 36 no 100.0 100.0 1.811 1.811 0.000 12 6 no 0.007 0 0 1 100 LYS QE 72 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.013 0 0 1 100 LYS QG 8 no 100.0 100.0 4.333 4.333 0.000 18 3 no 0.019 0 0 1 102 LYS QB 16 no 100.0 100.0 2.304 2.304 0.000 16 5 no 0.040 0 0 1 102 LYS QG 4 no 100.0 100.0 3.158 3.158 0.000 19 4 no 0.007 0 0 stop_ save_
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