NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
560981 | 2lrx | 18400 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lrx save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 53 _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 10 _Stereo_assign_list.Total_e_low_states 0.010 _Stereo_assign_list.Total_e_high_states 5.472 _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 GLN QB 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 3 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0 1 3 PRO QD 5 no 100.0 0.0 0.000 0.000 0.000 15 6 no 0.000 0 0 1 4 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 4 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 5 PRO QB 13 no 100.0 100.0 0.000 0.000 0.000 12 1 no 0.025 0 0 1 5 PRO QD 16 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0 1 7 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 7 LYS QD 48 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.008 0 0 1 7 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 8 TYR QB 26 no 60.0 100.0 0.093 0.093 0.000 8 1 no 0.000 0 0 1 10 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 10 PHE QE 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 13 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 14 ASN QB 7 no 100.0 0.0 0.000 0.000 0.000 14 7 no 0.000 0 0 1 14 ASN QD 17 no 100.0 100.0 3.013 3.013 0.000 11 7 no 0.005 0 0 1 15 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 16 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 16 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 18 LYS QB 28 no 30.0 78.9 0.007 0.009 0.002 8 3 no 0.056 0 0 1 18 LYS QD 40 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 18 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0 1 20 TRP QB 2 no 80.0 90.0 0.066 0.073 0.007 16 2 no 0.113 0 0 1 23 GLN QB 42 no 40.0 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0 1 23 GLN QE 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 GLY QA 18 no 100.0 100.0 0.013 0.013 0.000 10 0 no 0.255 0 0 1 25 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 27 PRO QB 8 no 100.0 100.0 0.001 0.001 0.000 14 9 no 0.053 0 0 1 27 PRO QD 45 no 60.0 93.9 0.009 0.010 0.001 4 1 no 0.044 0 0 1 27 PRO QG 34 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0 1 28 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 29 PRO QB 23 no 70.0 99.9 0.022 0.022 0.000 9 4 no 0.010 0 0 1 29 PRO QD 3 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.000 0 0 1 29 PRO QG 35 no 100.0 0.0 0.000 0.000 0.000 7 6 no 0.000 0 0 1 30 ILE QG 25 no 20.0 100.0 0.001 0.001 0.000 8 0 no 0.000 0 0 1 32 GLN QB 12 no 20.0 100.0 0.152 0.152 0.000 12 1 no 0.000 0 0 1 32 GLN QE 31 no 100.0 100.0 0.797 0.797 0.000 8 6 no 0.010 0 0 1 32 GLN QG 14 no 100.0 0.0 0.000 0.000 0.000 12 5 no 0.004 0 0 1 34 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 34 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 36 GLU QB 33 no 80.0 99.9 0.039 0.039 0.000 7 3 no 0.018 0 0 1 36 GLU QG 20 no 30.0 100.0 0.175 0.175 0.000 10 3 no 0.007 0 0 1 37 GLY QA 44 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.018 0 0 1 38 LYS QB 10 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 38 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 39 SER QB 15 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0 1 40 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0 1 40 LEU QD 4 no 50.0 99.9 0.072 0.072 0.000 15 2 no 0.026 0 0 1 41 ASP QB 9 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0 1 42 ASP QB 22 no 100.0 100.0 0.703 0.703 0.000 9 0 no 0.000 0 0 1 43 PHE QB 21 no 100.0 100.0 0.154 0.154 0.000 9 0 no 0.000 0 0 1 44 LEU QB 6 no 100.0 0.0 0.000 0.000 0.000 14 7 no 0.000 0 0 1 44 LEU QD 1 no 100.0 100.0 0.144 0.144 0.000 33 11 no 0.000 0 0 stop_ save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 4:56:41 PM GMT (wattos1)