NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
605159 | 2n7d | 25801 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n7d save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 75 _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 40 _Stereo_assign_list.Total_e_low_states 0.053 _Stereo_assign_list.Total_e_high_states 34.784 _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 22 MET QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 MET QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 23 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 24 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 24 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0 1 26 VAL QG 1 no 100.0 100.0 12.436 12.438 0.002 28 3 no 0.187 0 0 1 29 VAL QG 4 no 100.0 100.0 5.428 5.429 0.000 15 0 no 0.045 0 0 1 30 ARG QB 8 no 100.0 100.0 1.553 1.554 0.000 10 0 no 0.061 0 0 1 30 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0 1 32 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0 1 35 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 35 GLU QG 72 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0 1 36 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 38 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 40 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 LEU QD 7 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.120 0 0 1 41 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 VAL QG 2 no 100.0 100.0 8.719 8.720 0.000 20 0 no 0.057 0 0 1 43 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0 1 45 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 PHE QB 24 no 100.0 100.0 0.701 0.701 0.000 6 0 no 0.046 0 0 1 47 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 47 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 48 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0 1 48 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 HIS QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 ASN QB 12 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.176 0 0 1 51 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 52 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0 1 54 LEU QD 5 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.136 0 0 1 55 CYS QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0 1 57 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 57 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 58 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 62 PRO QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0 1 62 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 65 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 66 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 67 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 67 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0 1 69 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0 1 70 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 72 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 72 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 PRO QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 75 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 75 LEU QD 3 no 100.0 98.0 1.843 1.880 0.037 18 6 no 0.353 0 0 1 79 HIS QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0 1 80 ARG QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0 1 80 ARG QD 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0 1 80 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0 1 81 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 82 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 82 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 84 SER QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0 1 85 TYR QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 87 LEU QB 6 no 100.0 100.0 1.878 1.878 0.000 11 2 no 0.019 0 0 1 87 LEU QD 13 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.207 0 0 1 88 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0 1 89 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 91 ASP QB 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.105 0 0 1 92 VAL QG 15 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.092 0 0 1 93 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 94 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0 1 95 LEU QB 9 no 100.0 100.0 2.172 2.172 0.000 9 3 no 0.017 0 0 1 95 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0 1 96 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 97 GLN QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0 1 97 GLN QE 32 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0 stop_ save_
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