NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
441938 | 2kbt | 16053 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kbt save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 79 _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 0.001 _Stereo_assign_list.Total_e_high_states 84.080 _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 2 PRO QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 9 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 9 LYS QE 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 11 ARG QB 14 no 100.0 100.0 1.062 1.062 0.000 12 0 no 0.000 0 0 1 11 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 12 TYR QB 29 no 100.0 100.0 0.639 0.639 0.000 8 0 no 0.001 0 0 1 13 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 14 PHE QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0 1 15 CYS QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0 1 17 ARG QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 18 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 19 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0 1 20 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 21 GLU QB 9 no 100.0 100.0 0.750 0.750 0.000 15 0 no 0.002 0 0 1 21 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0 1 22 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 22 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.004 0 0 1 23 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 24 LEU QD 1 no 100.0 100.0 24.856 24.856 0.000 33 11 no 0.003 0 0 1 26 GLU QB 15 no 100.0 100.0 1.069 1.069 0.000 12 2 no 0.004 0 0 1 26 GLU QG 8 no 100.0 100.0 1.868 1.868 0.000 17 2 no 0.002 0 0 1 27 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 ASP QB 7 no 100.0 100.0 1.838 1.838 0.000 17 2 no 0.007 0 0 1 29 ILE QG 34 no 100.0 100.0 0.856 0.856 0.000 7 0 no 0.002 0 0 1 30 ILE QG 27 no 100.0 100.0 0.961 0.961 0.000 8 0 no 0.001 0 0 1 31 LYS QB 11 no 100.0 100.0 0.482 0.482 0.000 13 0 no 0.020 0 0 1 31 LYS QD 45 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 31 LYS QG 30 no 100.0 100.0 0.789 0.789 0.000 8 1 no 0.003 0 0 1 32 ILE QG 26 no 100.0 100.0 2.234 2.234 0.000 8 0 no 0.000 0 0 1 33 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 33 LEU QD 3 no 100.0 100.0 6.950 6.950 0.000 28 14 no 0.004 0 0 1 34 ASN QB 12 no 100.0 100.0 1.053 1.053 0.000 13 3 no 0.003 0 0 1 34 ASN QD 65 no 45.0 100.0 0.742 0.742 0.000 3 1 no 0.000 0 0 1 35 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0 1 35 LYS QD 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0 1 35 LYS QE 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 36 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 39 GLN QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 GLY QA 64 no 100.0 100.0 1.704 1.704 0.000 3 0 no 0.022 0 0 1 41 TRP QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 42 TRP QB 17 no 100.0 100.0 2.068 2.068 0.000 11 1 no 0.007 0 0 1 43 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 43 ARG QD 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 43 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 GLY QA 4 no 100.0 100.0 0.879 0.879 0.000 23 3 no 0.002 0 0 1 45 GLU QB 6 no 100.0 100.0 1.237 1.238 0.000 19 8 no 0.018 0 0 1 45 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0 1 46 ILE QG 23 no 100.0 100.0 1.503 1.503 0.000 9 1 no 0.007 0 0 1 47 TYR QB 39 no 100.0 100.0 0.282 0.282 0.000 6 0 no 0.010 0 0 1 49 ARG QB 10 no 100.0 100.0 2.826 2.826 0.000 13 0 no 0.008 0 0 1 49 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0 1 50 ILE QG 13 no 100.0 100.0 0.858 0.858 0.000 13 4 no 0.018 0 0 1 52 TRP QB 24 no 100.0 100.0 1.763 1.763 0.000 8 0 no 0.000 0 0 1 53 PHE QB 19 no 100.0 100.0 1.053 1.053 0.000 11 7 no 0.000 0 0 1 54 PRO QB 33 no 100.0 100.0 0.784 0.784 0.000 7 0 no 0.002 0 0 1 54 PRO QD 16 no 100.0 100.0 1.694 1.694 0.000 12 5 no 0.021 0 0 1 54 PRO QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0 1 55 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 56 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 ASN QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 TYR QB 18 no 100.0 100.0 0.676 0.676 0.000 11 6 no 0.000 0 0 1 58 VAL QG 2 no 100.0 100.0 19.184 19.184 0.000 32 3 no 0.002 0 0 1 59 GLU QB 22 no 100.0 100.0 0.829 0.829 0.000 9 0 no 0.003 0 0 1 59 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 60 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0 1 60 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0 1 61 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 62 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0 1 63 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 64 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 64 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 65 TYR QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0 1 66 LEU QB 20 no 100.0 100.0 0.590 0.590 0.000 10 4 no 0.000 0 0 1 66 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.071 0 0 1 68 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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