NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
538372 | 2li6 | 17880 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2li6 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 32 _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 10.089 _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 5 PRO QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 PRO QG 32 no 85.0 100.0 0.345 0.345 0.000 1 0 no 0.000 0 0 1 7 LEU QB 25 no 30.0 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0 1 19 GLN QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 TYR QB 31 no 50.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0 1 21 GLU QB 14 no 85.0 99.9 0.217 0.218 0.000 4 0 no 0.037 0 0 1 22 LEU QD 1 no 100.0 100.0 1.229 1.229 0.000 11 0 no 0.015 0 0 1 23 PHE QB 30 no 80.0 100.0 1.168 1.168 0.000 1 0 no 0.039 0 0 1 25 LYS QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 GLU QG 29 no 35.0 100.0 0.358 0.358 0.000 1 0 no 0.053 0 0 1 30 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 ASN QB 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 43 GLU QB 28 no 90.0 100.0 1.551 1.551 0.000 1 0 no 0.052 0 0 1 50 ASN QB 2 no 100.0 100.0 3.211 3.212 0.001 9 0 no 0.049 0 0 1 57 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 57 LEU QD 21 no 35.0 100.0 0.050 0.050 0.000 2 0 no 0.008 0 0 1 58 VAL QG 27 no 100.0 100.0 0.078 0.078 0.000 1 0 no 0.000 0 0 1 61 PHE QB 11 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 62 GLY QA 7 no 100.0 100.0 0.038 0.038 0.000 8 0 no 0.000 0 0 1 63 GLY QA 8 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 66 GLN QG 6 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.196 0 0 1 67 VAL QG 3 no 100.0 100.0 1.719 1.719 0.000 9 2 no 0.000 0 0 1 73 TRP QB 5 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.118 0 0 1 74 SER QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 76 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 80 LEU QB 19 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.104 0 0 1 84 ASP QB 9 no 100.0 96.8 0.087 0.090 0.003 6 0 no 0.091 0 0 1 86 GLN QG 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 93 PHE QB 4 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 101 ARG QG 17 no 65.0 100.0 0.013 0.013 0.000 2 0 no 0.000 0 0 1 107 GLU QB 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 111 GLU QB 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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