NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
422800 | 2ewl | 6916 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ewl save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 76 _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 15 _Stereo_assign_list.Total_e_low_states 0.175 _Stereo_assign_list.Total_e_high_states 0.175 _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 4 MET QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 GLU QG 40 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.072 0 0 1 7 PRO QD 53 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.072 0 0 1 7 PRO QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 GLN QE 73 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.077 0 0 1 8 GLN QG 52 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.101 0 0 1 9 ARG QB 19 no 0.0 0.0 0.000 0.015 0.015 12 4 no 0.105 0 0 1 9 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 9 ARG QG 9 no 100.0 0.0 0.000 0.015 0.015 16 8 no 0.105 0 0 1 10 HIS QB 18 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.080 0 0 1 11 LYS QB 63 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0 1 11 LYS QD 35 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.060 0 0 1 11 LYS QE 62 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.093 0 0 1 11 LYS QG 34 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.089 0 0 1 12 ILE QG 72 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.069 0 0 1 13 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.082 0 0 1 13 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0 1 14 CYS QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 15 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 CYS QB 6 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0 1 17 CYS QB 30 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.074 0 0 1 18 LYS QB 39 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.088 0 0 1 18 LYS QD 60 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.084 0 0 1 18 LYS QE 41 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0 1 18 LYS QG 22 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.057 0 0 1 19 CYS QB 32 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.097 0 0 1 20 ASP QB 51 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.098 0 0 1 21 GLY QA 50 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.095 0 0 1 22 ARG QB 38 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.078 0 0 1 22 ARG QD 8 no 100.0 0.0 0.000 0.003 0.003 18 8 no 0.106 0 0 1 22 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 GLU QB 17 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.099 0 0 1 24 GLU QG 49 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.077 0 0 1 25 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 25 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0 1 27 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 28 GLU QB 48 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.096 0 0 1 28 GLU QG 16 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.092 0 0 1 29 SER QB 59 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.098 0 0 1 30 SER QB 47 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.070 0 0 1 32 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 32 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 33 ASP QB 57 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.065 0 0 1 34 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 34 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.000 0 0 1 35 ARG QB 29 no 100.0 0.0 0.000 0.008 0.008 10 4 no 0.084 0 0 1 35 ARG QD 44 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.092 0 0 1 35 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 37 LEU QB 43 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.060 0 0 1 37 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.000 0 0 1 38 GLN QB 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.016 0 0 1 38 GLN QE 21 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.079 0 0 1 38 GLN QG 15 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.080 0 0 1 39 GLN QB 11 no 100.0 0.0 0.000 0.007 0.007 14 4 no 0.101 0 0 1 39 GLN QE 5 no 100.0 0.0 0.000 0.013 0.013 20 16 no 0.101 0 0 1 39 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0 1 40 LEU QB 20 no 0.0 0.0 0.000 0.002 0.002 12 8 no 0.072 0 0 1 40 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 41 PHE QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 42 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 42 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 43 SER QB 24 no 0.0 0.0 0.000 0.006 0.006 10 0 no 0.096 0 0 1 45 LEU QB 14 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.076 0 0 1 45 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 46 SER QB 26 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.073 0 0 1 47 PHE QB 12 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.072 0 0 1 48 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.000 0 0 1 49 CYS QB 13 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.023 0 0 1 50 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 PRO QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 51 TRP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 CYS QB 7 no 100.0 0.0 0.000 0.005 0.005 18 8 no 0.073 0 0 1 55 ASN QB 66 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.063 0 0 1 55 ASN QD 23 no 100.0 0.0 0.000 0.007 0.007 10 0 no 0.091 0 0 1 56 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0 stop_ save_
Contact the webmaster for help, if required. Wednesday, May 29, 2024 8:23:51 AM GMT (wattos1)