NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
439355 | 2k6n | 15874 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k6n 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 1 _Stereo_assign_list.Total_e_low_states 0.183 _Stereo_assign_list.Total_e_high_states 52.208 _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 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 4 LYS QE 83 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 6 CYS QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 10 TYR QB 47 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.000 0 0 1 11 PRO QB 37 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0 1 11 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 15 9 no 0.013 0 0 1 11 PRO QG 74 no 100.0 99.1 0.706 0.712 0.006 6 3 no 0.080 0 0 1 12 LEU QB 51 no 100.0 99.7 0.415 0.416 0.001 10 2 no 0.034 0 0 1 12 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 15 2 no 0.000 0 0 1 14 ASP QB 45 no 100.0 99.1 1.058 1.067 0.009 11 0 no 0.078 0 0 1 15 LEU QB 53 no 100.0 100.0 0.024 0.024 0.000 10 4 no 0.000 0 0 1 15 LEU QD 2 no 100.0 99.7 1.168 1.171 0.004 35 15 no 0.059 0 0 1 16 LEU QD 19 no 100.0 99.8 2.313 2.319 0.005 16 2 no 0.072 0 0 1 18 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0 1 18 ARG QD 28 no 100.0 0.0 0.000 0.000 0.000 15 9 no 0.000 0 0 1 18 ARG QG 69 no 100.0 99.9 4.914 4.919 0.005 7 4 no 0.062 0 0 1 19 PRO QB 44 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 19 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 10 9 no 0.000 0 0 1 19 PRO QG 54 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 20 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0 1 20 LEU QD 27 no 100.0 100.0 0.000 0.000 0.000 15 8 no 0.000 0 0 1 21 PRO QB 18 no 100.0 0.0 0.000 0.002 0.002 17 10 no 0.050 0 0 1 21 PRO QD 6 no 100.0 83.0 0.208 0.250 0.042 23 17 no 0.206 0 0 1 21 PRO QG 15 no 100.0 100.0 0.157 0.157 0.000 17 7 no 0.000 0 0 1 22 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 23 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 24 VAL QG 3 no 100.0 91.6 0.210 0.230 0.019 34 12 no 0.117 0 0 1 25 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 26 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 26 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 26 PRO QG 78 no 100.0 100.0 0.756 0.756 0.000 5 1 no 0.000 0 0 1 27 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 27 LEU QD 36 no 100.0 99.9 3.593 3.595 0.002 13 4 no 0.039 0 0 1 28 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 29 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0 1 29 LEU QD 20 no 100.0 99.9 3.624 3.626 0.002 16 3 no 0.038 0 0 1 30 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0 1 30 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0 1 31 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 32 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.002 0 0 1 33 LEU QB 13 no 100.0 0.0 0.000 0.009 0.009 19 8 no 0.094 0 0 1 33 LEU QD 4 no 100.0 100.0 1.936 1.936 0.000 32 11 no 0.000 0 0 1 35 ASP QB 61 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.007 0 0 1 36 GLU QB 43 no 100.0 0.0 0.000 0.006 0.006 12 4 no 0.057 0 0 1 36 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0 1 37 ASP QB 12 no 100.0 98.3 1.653 1.682 0.028 19 7 no 0.165 0 0 1 38 PHE QB 31 no 100.0 100.0 0.045 0.045 0.000 14 2 no 0.000 0 0 1 39 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.008 0 0 1 40 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 42 LEU QD 1 no 100.0 99.8 0.627 0.628 0.001 36 7 no 0.031 0 0 1 43 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 44 MET QB 41 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0 1 44 MET QG 40 no 100.0 100.0 0.378 0.378 0.000 12 2 no 0.000 0 0 1 46 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 46 ARG QG 30 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0 1 47 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 48 GLU QB 22 no 100.0 99.8 1.419 1.421 0.002 15 0 no 0.043 0 0 1 49 TYR QB 14 no 100.0 0.0 0.000 0.027 0.027 17 2 no 0.164 0 0 1 50 ASN QD 63 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 52 LEU QB 17 no 100.0 99.8 0.109 0.109 0.000 17 9 no 0.010 0 0 1 52 LEU QD 7 no 100.0 100.0 2.056 2.056 0.000 21 7 no 0.000 0 0 1 53 PRO QB 8 no 100.0 0.0 0.000 0.000 0.000 20 7 no 0.000 0 0 1 53 PRO QD 10 no 100.0 0.0 0.000 0.000 0.000 20 14 no 0.000 0 0 1 53 PRO QG 33 no 100.0 99.1 0.080 0.081 0.001 14 7 no 0.024 0 0 1 55 TRP QB 56 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 56 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 16 7 no 0.000 0 0 1 56 LYS QE 65 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0 1 56 LYS QG 16 no 100.0 100.0 2.425 2.425 0.000 17 8 no 0.016 0 0 1 57 GLN QB 46 no 100.0 99.4 0.000 0.000 0.000 11 2 no 0.002 0 0 1 57 GLN QE 9 no 100.0 99.9 0.389 0.390 0.001 20 10 no 0.018 0 0 1 57 GLN QG 38 no 100.0 100.0 0.078 0.078 0.000 13 6 no 0.000 0 0 1 58 VAL QG 11 no 100.0 100.0 0.036 0.036 0.000 19 1 no 0.000 0 0 1 59 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 60 LEU QB 26 no 100.0 100.0 1.122 1.122 0.000 15 5 no 0.000 0 0 1 60 LEU QD 25 no 100.0 100.0 1.021 1.021 0.000 15 5 no 0.002 0 0 1 61 LYS QB 34 no 100.0 99.9 2.939 2.943 0.004 13 0 no 0.055 0 0 1 62 LYS QE 73 no 100.0 100.0 0.010 0.010 0.000 6 3 no 0.000 0 0 1 62 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.003 0 0 1 64 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0 1 65 GLY QA 62 no 100.0 100.0 0.849 0.849 0.000 8 2 no 0.018 0 0 1 66 LEU QB 24 no 100.0 99.9 2.647 2.649 0.002 15 4 no 0.049 0 0 1 66 LEU QD 5 no 100.0 100.0 13.061 13.063 0.002 28 7 no 0.036 0 0 stop_ save_
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