NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
368549 | 1awy | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1awy save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 17 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 5.9 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 1 _Stereo_assign_list.Total_e_low_states 0.202 _Stereo_assign_list.Total_e_high_states 2.156 _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 2 GLU QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0 1 5 LEU QB 6 no 100.0 99.9 0.326 0.326 0.000 12 0 no 0.016 0 0 1 6 GLN QB 5 no 100.0 100.0 0.024 0.024 0.000 13 4 no 0.000 0 0 1 6 GLN QG 10 no 100.0 100.0 0.042 0.042 0.000 11 4 no 0.000 0 0 1 8 ASN QB 9 no 100.0 68.4 0.368 0.538 0.170 11 1 no 0.366 0 0 1 9 GLN QB 12 no 100.0 100.0 0.065 0.065 0.000 9 4 no 0.000 0 0 1 9 GLN QG 13 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 11 LEU QB 3 no 100.0 97.5 0.011 0.011 0.000 14 1 no 0.081 0 0 1 12 ILE QG 2 no 100.0 99.9 0.870 0.872 0.001 14 1 no 0.033 0 0 1 13 ARG QB 1 no 100.0 0.0 0.000 0.005 0.005 18 8 no 0.068 0 0 1 13 ARG QD 8 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 13 ARG QG 4 no 100.0 29.5 0.010 0.035 0.025 14 8 no 0.094 0 0 1 15 LYS QB 7 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0 1 15 LYS QD 11 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.002 0 0 1 15 LYS QG 14 yes 100.0 100.0 0.173 0.173 0.000 7 5 no 0.000 0 0 1 16 SER QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0 1 17 ASN QB 17 no 100.0 100.0 0.065 0.065 0.000 3 0 no 0.254 0 0 stop_ save_
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