NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
369164 | 1b9q | 4481 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1b9q save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 30 _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 19 _Stereo_assign_list.Total_e_low_states 0.073 _Stereo_assign_list.Total_e_high_states 1.272 _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 VAL QG 5 no 84.2 100.0 0.261 0.261 0.000 9 0 no 0.000 0 0 1 4 GLU QB 30 no 57.9 66.0 0.009 0.014 0.005 1 0 no 0.173 0 0 1 5 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 5 LEU QD 20 no 36.8 100.0 0.008 0.008 0.000 4 0 no 0.000 0 0 1 6 ARG QB 10 no 36.8 83.8 0.083 0.099 0.016 8 0 no 0.321 0 0 1 6 ARG QG 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 8 PRO QB 13 no 100.0 100.0 0.004 0.004 0.000 7 3 no 0.142 0 0 1 8 PRO QD 4 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0 1 9 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 10 ILE QG 9 no 63.2 95.6 0.705 0.737 0.032 8 0 no 0.364 0 0 1 11 SER QB 3 no 42.1 75.0 0.005 0.006 0.002 11 0 no 0.134 0 0 1 15 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 16 LYS QB 27 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0 1 17 ILE QG 1 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.209 0 0 1 19 LYS QD 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0 1 20 ARG QG 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 SER QB 16 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 22 ILE QG 12 no 5.3 100.0 0.004 0.004 0.000 7 0 no 0.000 0 0 1 23 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 25 LEU QB 2 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.099 0 0 1 25 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 26 GLU QB 7 no 100.0 0.0 0.000 0.005 0.005 9 1 no 0.231 0 0 1 26 GLU QG 6 no 100.0 0.0 0.000 0.002 0.002 9 1 no 0.157 0 0 1 27 HIS QB 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.039 0 0 1 28 LYS QD 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 ARG QG 23 no 31.6 97.5 0.121 0.124 0.003 3 0 no 0.234 0 0 1 31 ASN QB 14 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.146 0 0 1 33 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 34 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 stop_ save_
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