NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
478323 | 1xpv | 6363 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xpv save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 95 _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 0.035 _Stereo_assign_list.Total_e_high_states 19.902 _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 1 MET QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.058 0 0 1 3 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 26 16 no 0.000 0 0 1 5 LEU QD 3 no 100.0 100.0 2.695 2.695 0.000 38 7 no 0.000 0 0 1 6 TYR QB 19 no 100.0 100.0 0.620 0.620 0.000 15 2 no 0.000 0 0 1 7 GLN QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.040 0 0 1 8 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 8 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 10 ASP QB 73 no 100.0 99.6 0.107 0.107 0.000 5 0 no 0.069 0 0 1 13 LEU QD 17 no 100.0 100.0 0.860 0.860 0.000 17 4 no 0.000 0 0 1 14 CYS QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 GLN QB 27 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.028 0 0 1 16 GLN QE 47 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0 1 16 GLN QG 32 no 100.0 100.0 0.288 0.288 0.000 13 2 no 0.000 0 0 1 18 VAL QG 10 no 100.0 100.0 1.547 1.547 0.000 22 5 no 0.000 0 0 1 19 GLU QB 41 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.069 0 0 1 19 GLU QG 26 no 100.0 0.0 0.000 0.004 0.004 14 4 no 0.118 0 0 1 21 LEU QB 43 no 100.0 100.0 0.042 0.042 0.000 8 2 no 0.000 0 0 1 21 LEU QD 1 no 100.0 100.0 1.448 1.448 0.000 43 18 no 0.000 0 0 1 23 GLN QB 22 no 100.0 98.4 0.622 0.632 0.010 14 3 no 0.115 0 0 1 23 GLN QE 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 23 GLN QG 20 no 100.0 96.5 0.071 0.074 0.003 15 3 no 0.044 0 0 1 25 ARG QB 38 no 100.0 99.8 0.755 0.756 0.001 9 4 no 0.080 0 0 1 25 ARG QD 67 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.013 0 0 1 25 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.057 0 0 1 27 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0 1 29 PHE QB 25 no 100.0 99.0 0.011 0.011 0.000 14 4 no 0.032 0 0 1 30 PHE QB 34 no 100.0 100.0 1.045 1.045 0.000 12 2 no 0.022 0 0 1 31 SER QB 61 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.126 0 0 1 32 VAL QG 11 no 100.0 100.0 1.333 1.333 0.000 21 2 no 0.000 0 0 1 33 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0 1 34 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.022 0 0 1 35 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 ASP QB 15 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.024 0 0 1 40 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 40 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.000 0 0 1 41 GLU QB 59 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.056 0 0 1 41 GLU QG 16 no 100.0 99.9 0.336 0.336 0.000 17 2 no 0.022 0 0 1 42 SER QB 33 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.056 0 0 1 44 TYR QB 28 no 100.0 100.0 0.133 0.133 0.000 14 5 no 0.000 0 0 1 45 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 46 LEU QB 48 no 15.0 99.8 0.001 0.001 0.000 7 0 no 0.006 0 0 1 46 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 47 ARG QB 37 no 100.0 99.8 1.254 1.257 0.003 11 2 no 0.069 0 0 1 47 ARG QD 57 no 5.0 30.2 0.000 0.000 0.000 6 0 no 0.007 0 0 1 47 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0 1 48 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 28 24 no 0.000 0 0 1 49 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 49 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0 1 49 PRO QG 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 50 VAL QG 6 no 100.0 100.0 1.728 1.728 0.000 29 9 no 0.000 0 0 1 51 LEU QB 12 no 100.0 100.0 1.819 1.819 0.000 20 4 no 0.017 0 0 1 51 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 38 18 no 0.000 0 0 1 52 ARG QB 30 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.079 0 0 1 52 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0 1 52 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0 1 53 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.013 0 0 1 54 PRO QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0 1 54 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 55 MET QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.080 0 0 1 55 MET QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0 1 56 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0 1 57 ARG QD 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 57 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0 1 58 GLU QB 63 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.105 0 0 1 58 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.010 0 0 1 59 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 59 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 30 20 no 0.000 0 0 1 60 ASP QB 75 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.089 0 0 1 61 TRP QB 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 63 PHE QB 18 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0 1 64 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 66 PRO QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 66 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 66 PRO QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 67 ARG QB 23 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.037 0 0 1 67 ARG QD 14 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0 1 67 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 68 LEU QB 53 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.059 0 0 1 68 LEU QD 2 no 100.0 100.0 2.695 2.695 0.000 41 10 no 0.000 0 0 1 69 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.024 0 0 1 69 ARG QD 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0 1 69 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 71 TRP QB 13 no 100.0 99.9 0.231 0.231 0.000 18 5 no 0.028 0 0 1 72 LEU QB 42 no 100.0 99.8 0.227 0.228 0.000 8 1 no 0.078 0 0 1 72 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0 1 73 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0 1 76 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 76 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 76 PRO QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 77 HIS QB 50 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.070 0 0 stop_ save_
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