NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
396231 | 1s7e | 5678 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1s7e save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 52 _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 0.015 _Stereo_assign_list.Total_e_high_states 1.086 _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 ASN QB 8 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.104 0 0 1 6 GLU QB 52 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.059 0 0 1 7 VAL QG 5 no 55.0 100.0 0.030 0.030 0.000 8 0 no 0.000 0 0 1 9 GLN QB 51 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0 1 10 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 22 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 GLN QE 10 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 25 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 27 GLN QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0 1 28 ARG QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 29 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 30 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 31 CYS QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 SER QB 20 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.092 0 0 1 37 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 38 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 40 LEU QD 24 no 90.0 100.0 1.042 1.042 0.000 3 0 no 0.000 0 0 1 41 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 47 TRP QB 17 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.057 0 0 1 50 LEU QD 2 no 5.0 100.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 52 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0 1 53 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 PHE QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 60 MET QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 TRP QB 9 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 62 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 TRP QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 69 PHE QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 100 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 101 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 104 ASP QB 37 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.156 0 0 1 105 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 110 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 114 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 121 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0 1 122 LYS QB 33 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0 1 123 GLU QB 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0 1 124 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 124 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 125 GLN QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 128 ILE QG 29 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.194 0 0 1 132 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 134 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 135 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 139 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 141 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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