NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
613766 | 5ktf | 30137 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5ktf save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 51 _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 0.128 _Stereo_assign_list.Total_e_high_states 15.009 _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 LYS QB 2 no 0.0 0.0 0.000 0.001 0.001 12 8 no 0.083 0 0 1 3 LYS QD 15 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.048 0 0 1 3 LYS QE 14 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.265 0 0 1 4 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0 1 6 PRO QD 5 no 100.0 99.9 0.502 0.502 0.000 7 0 no 0.079 0 0 1 6 PRO QG 50 no 100.0 99.7 0.616 0.618 0.002 2 0 no 0.073 0 0 1 8 VAL QG 17 no 100.0 100.0 1.254 1.254 0.000 5 0 no 0.008 0 0 1 9 LEU QB 29 no 100.0 97.9 0.296 0.302 0.006 4 0 no 0.111 0 0 1 9 LEU QD 28 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.104 0 0 1 11 LEU QD 11 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.138 0 0 1 15 GLU QB 10 no 100.0 99.8 1.941 1.945 0.004 6 0 no 0.131 0 0 1 16 GLN QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 MET QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 22 GLY QA 47 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.253 0 0 1 25 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 31 GLN QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 32 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 34 LEU QB 12 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.083 0 0 1 34 LEU QD 1 no 100.0 96.0 1.710 1.782 0.072 15 4 no 0.294 0 0 1 35 MET QB 51 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.109 0 0 1 37 GLN QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 38 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 39 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 43 GLN QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 43 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 TYR QB 3 no 100.0 99.8 3.941 3.948 0.007 9 0 no 0.129 0 0 1 45 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 48 GLY QA 33 no 50.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0 1 52 LEU QB 16 no 10.0 99.9 0.008 0.008 0.000 5 0 no 0.011 0 0 1 54 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 VAL QG 6 no 100.0 100.0 1.353 1.353 0.001 7 2 no 0.040 0 0 1 57 PRO QD 4 no 100.0 100.0 1.709 1.709 0.000 8 2 no 0.004 0 0 1 58 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 59 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 GLN QG 7 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.088 0 0 1 62 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 62 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 ARG QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 ARG QD 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0 1 65 GLN QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 66 GLU QB 32 no 70.0 100.0 1.550 1.550 0.000 3 0 no 0.027 0 0 1 67 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 67 LYS QD 13 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 67 LYS QE 36 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.061 0 0 1 69 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0 1 70 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0 1 71 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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