NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
445522 | 2kk4 | 16352 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kk4 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 84 _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 0.076 _Stereo_assign_list.Total_e_high_states 42.828 _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 6 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0 1 9 MET QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 TYR QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 11 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 12 PHE QB 19 no 100.0 100.0 2.003 2.004 0.000 12 4 no 0.054 0 0 1 13 LYS QB 9 no 95.0 99.9 0.245 0.246 0.000 16 5 no 0.074 0 0 1 13 LYS QE 84 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.074 0 0 1 13 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 14 GLY QA 24 no 100.0 99.9 1.295 1.296 0.001 10 2 no 0.124 0 0 1 15 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 GLU QB 39 no 100.0 100.0 0.442 0.442 0.000 7 0 no 0.000 0 0 1 16 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0 1 17 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.034 0 0 1 18 PHE QB 10 no 100.0 100.0 0.855 0.855 0.000 16 6 no 0.000 0 0 1 19 GLY QA 31 no 100.0 99.8 1.609 1.613 0.003 9 2 no 0.122 0 0 1 20 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 21 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 22 ILE QG 45 no 100.0 99.9 0.085 0.085 0.000 6 0 no 0.037 0 0 1 23 ASP QB 12 no 100.0 100.0 0.546 0.546 0.000 14 0 no 0.000 0 0 1 24 VAL QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 GLY QA 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 27 ASP QB 43 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.140 0 0 1 28 TYR QB 30 no 100.0 99.9 1.104 1.105 0.001 9 1 no 0.069 0 0 1 29 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 29 LEU QD 3 no 100.0 100.0 2.916 2.916 0.000 26 8 no 0.050 0 0 1 31 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.026 0 0 1 32 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 33 VAL QG 4 no 100.0 99.9 2.469 2.472 0.003 24 5 no 0.118 0 0 1 34 GLY QA 80 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.139 0 0 1 36 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 37 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 38 LEU QB 8 no 85.0 100.0 0.041 0.041 0.000 17 4 no 0.000 0 0 1 38 LEU QD 16 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.084 0 0 1 40 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.045 0 0 1 41 PRO QB 13 no 100.0 99.9 1.419 1.420 0.001 14 2 no 0.110 0 0 1 41 PRO QD 18 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.041 0 0 1 41 PRO QG 27 no 80.0 99.7 0.277 0.278 0.001 9 0 no 0.127 0 0 1 42 LYS QB 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 42 LYS QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.075 0 0 1 44 SER QB 59 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.110 0 0 1 46 LYS QB 15 no 100.0 99.6 2.972 2.985 0.012 14 4 no 0.299 0 0 1 46 LYS QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0 1 46 LYS QG 7 no 100.0 100.0 2.343 2.343 0.000 19 3 no 0.035 0 0 1 47 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 48 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 GLY QA 74 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0 1 52 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 VAL QG 1 no 100.0 100.0 11.138 11.139 0.000 33 11 no 0.029 0 0 1 56 GLY QA 34 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.134 0 0 1 57 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 58 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 60 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 64 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 65 GLU QB 29 no 100.0 99.5 1.422 1.429 0.007 9 1 no 0.155 0 0 1 66 LEU QB 11 no 100.0 99.6 2.036 2.043 0.007 15 5 no 0.155 0 0 1 66 LEU QD 2 no 100.0 99.7 6.616 6.632 0.017 32 6 no 0.300 0 0 1 67 GLY QA 17 no 80.0 90.3 0.030 0.033 0.003 12 2 no 0.080 0 0 1 68 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 68 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 68 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 LYS QB 21 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.085 0 0 1 69 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 70 TRP QB 28 no 100.0 100.0 0.888 0.889 0.000 9 1 no 0.042 0 0 1 71 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 71 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.058 0 0 1 72 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 73 GLU QG 50 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.225 0 0 1 74 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 74 LYS QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 76 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 76 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 77 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 77 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 78 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 80 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 80 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 83 LEU QD 20 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.142 0 0 1 84 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 88 PHE QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 91 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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