NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
413162 | 2cka | 15098 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2cka save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 50 _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 0.047 _Stereo_assign_list.Total_e_high_states 62.941 _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 38 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 VAL QG 5 no 0.0 0.0 0.000 0.003 0.003 16 2 no 0.138 0 0 1 42 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.032 0 0 1 42 LEU QD 12 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.063 0 0 1 45 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0 1 46 ILE QG 16 no 100.0 100.0 1.528 1.529 0.000 9 2 no 0.058 0 0 1 47 PRO QB 7 no 100.0 100.0 1.453 1.454 0.000 14 8 no 0.086 0 0 1 47 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0 1 48 VAL QG 1 no 100.0 100.0 15.164 15.164 0.000 34 7 no 0.050 0 0 1 49 ILE QG 19 no 100.0 100.0 0.533 0.533 0.000 8 0 no 0.000 0 0 1 50 ASN QB 8 no 100.0 99.3 1.993 2.007 0.014 13 0 no 0.286 0 0 1 51 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 52 VAL QG 18 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.094 0 0 1 54 GLY QA 48 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.144 0 0 1 56 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 LEU QD 20 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.084 0 0 1 57 LEU QB 17 no 100.0 100.0 1.274 1.274 0.000 9 3 no 0.058 0 0 1 57 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.016 0 0 1 58 VAL QG 3 no 100.0 100.0 15.198 15.198 0.000 17 2 no 0.060 0 0 1 59 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 GLU QG 44 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.129 0 0 1 61 ASP QB 13 no 100.0 99.3 1.151 1.159 0.008 10 1 no 0.151 0 0 1 63 PRO QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 64 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 64 ARG QG 31 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0 1 67 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0 1 67 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 68 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 68 LEU QD 10 no 0.0 0.0 0.000 0.001 0.001 12 2 no 0.096 0 0 1 69 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 GLU QG 23 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.091 0 0 1 72 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 72 LEU QD 2 no 100.0 100.0 10.575 10.576 0.001 21 7 no 0.057 0 0 1 73 GLN QB 22 no 100.0 99.3 0.326 0.329 0.002 6 0 no 0.086 0 0 1 73 GLN QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 75 HIS QB 40 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0 1 76 PRO QD 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0 1 77 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0 1 78 PHE QB 11 no 100.0 100.0 1.317 1.317 0.000 12 4 no 0.012 0 0 1 80 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.019 0 0 1 81 ASP QB 6 no 100.0 99.9 0.255 0.255 0.000 15 5 no 0.025 0 0 1 82 PRO QB 34 no 100.0 100.0 0.880 0.880 0.000 4 2 no 0.024 0 0 1 84 PHE QB 15 no 100.0 99.9 1.001 1.002 0.001 10 5 no 0.065 0 0 1 85 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.046 0 0 1 85 LEU QD 4 no 100.0 100.0 10.246 10.250 0.004 17 6 no 0.158 0 0 1 87 TYR QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 88 MET QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 90 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0 stop_ save_
Contact the webmaster for help, if required. Wednesday, May 15, 2024 7:54:57 PM GMT (wattos1)