NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
601009 | 2n5l | 25720 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n5l save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 68 _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 0.013 _Stereo_assign_list.Total_e_high_states 118.101 _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 3 HIS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 MET QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 4 MET QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 ASP QB 48 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0 1 7 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 7 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.011 0 0 1 9 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 11 ARG QB 23 no 100.0 99.9 0.646 0.647 0.000 11 0 no 0.038 0 0 1 11 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 13 GLY QA 27 no 100.0 100.0 0.812 0.812 0.000 10 1 no 0.005 0 0 1 14 VAL QG 1 no 100.0 100.0 11.761 11.761 0.000 39 15 no 0.003 0 0 1 15 TYR QB 10 no 100.0 100.0 0.879 0.879 0.000 17 4 no 0.000 0 0 1 17 LYS QD 18 no 100.0 100.0 1.434 1.434 0.000 13 0 no 0.014 0 0 1 17 LYS QG 45 no 100.0 100.0 1.778 1.778 0.000 7 1 no 0.039 0 0 1 18 LEU QB 16 no 100.0 100.0 1.982 1.982 0.000 15 7 no 0.000 0 0 1 18 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.035 0 0 1 19 CYS QB 44 no 100.0 100.0 1.167 1.167 0.000 7 0 no 0.009 0 0 1 20 GLY QA 46 no 100.0 100.0 6.417 6.417 0.000 7 2 no 0.039 0 0 1 21 VAL QG 3 no 100.0 100.0 12.085 12.087 0.002 27 4 no 0.079 0 0 1 22 PHE QB 8 no 100.0 100.0 1.660 1.660 0.000 19 9 no 0.000 0 0 1 23 PRO QB 31 no 100.0 100.0 1.421 1.421 0.000 10 3 no 0.028 0 0 1 23 PRO QD 13 no 100.0 100.0 0.482 0.482 0.000 16 6 no 0.016 0 0 1 24 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 24 PRO QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 HIS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 26 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 26 LEU QD 6 no 100.0 100.0 11.683 11.683 0.000 22 7 no 0.014 0 0 1 27 VAL QG 5 no 100.0 100.0 20.780 20.781 0.001 24 4 no 0.056 0 0 1 28 GLU QB 32 no 100.0 100.0 0.868 0.869 0.000 9 0 no 0.021 0 0 1 28 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 30 VAL QG 2 no 100.0 100.0 10.465 10.465 0.000 27 2 no 0.012 0 0 1 31 MET QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 MET QG 17 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.008 0 0 1 32 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0 1 32 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 33 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0 1 33 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 34 PHE QB 15 no 100.0 100.0 3.889 3.889 0.000 15 6 no 0.000 0 0 1 35 PRO QD 20 no 100.0 100.0 0.736 0.736 0.000 12 1 no 0.000 0 0 1 35 PRO QG 63 no 100.0 100.0 0.676 0.676 0.000 2 0 no 0.000 0 0 1 36 GLN QB 60 no 100.0 100.0 0.306 0.306 0.000 4 2 no 0.000 0 0 1 36 GLN QE 59 no 100.0 100.0 0.648 0.648 0.000 4 2 no 0.000 0 0 1 36 GLN QG 30 no 100.0 100.0 0.601 0.601 0.000 10 3 no 0.000 0 0 1 37 LEU QB 14 no 100.0 100.0 0.851 0.851 0.000 16 8 no 0.000 0 0 1 37 LEU QD 4 no 100.0 99.9 4.696 4.699 0.002 26 16 no 0.063 0 0 1 38 LEU QB 12 no 100.0 100.0 1.395 1.395 0.000 16 6 no 0.028 0 0 1 38 LEU QD 11 no 100.0 100.0 2.718 2.718 0.000 17 5 no 0.038 0 0 1 40 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 40 PRO QG 21 no 100.0 99.8 2.305 2.309 0.004 12 4 no 0.093 0 0 1 41 GLN QB 29 no 100.0 100.0 0.391 0.391 0.000 10 3 no 0.000 0 0 1 41 GLN QE 49 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.019 0 0 1 41 GLN QG 68 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.025 0 0 1 42 GLN QE 25 no 100.0 100.0 3.855 3.855 0.000 11 5 no 0.014 0 0 1 42 GLN QG 41 no 100.0 100.0 0.701 0.701 0.000 8 4 no 0.033 0 0 1 43 LEU QB 19 no 100.0 100.0 1.719 1.719 0.000 13 6 no 0.027 0 0 1 43 LEU QD 7 no 100.0 100.0 4.968 4.968 0.000 22 8 no 0.012 0 0 1 46 GLU QB 40 no 100.0 100.0 0.532 0.532 0.000 8 2 no 0.000 0 0 1 46 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 47 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 48 LEU QB 24 no 100.0 100.0 0.780 0.780 0.000 11 2 no 0.000 0 0 1 48 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.003 0 0 1 51 LYS QD 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0 1 51 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 53 GLN QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0 1 53 GLN QE 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0 1 53 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 54 HIS QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 stop_ save_
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