NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
452292 | 2v1v | 4246 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2v1v save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 23 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 4.3 _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 0.076 _Stereo_assign_list.Total_e_high_states 9.258 _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 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 CYS QB 20 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 4 PRO QB 11 no 90.0 99.9 0.406 0.407 0.000 7 2 no 0.023 0 0 1 4 PRO QD 1 no 100.0 100.0 1.795 1.795 0.000 14 4 no 0.004 0 0 1 8 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 8 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.003 0 0 1 10 CYS QB 17 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0 1 12 LYS QB 16 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 12 LYS QG 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 ASP QB 10 no 100.0 100.0 0.003 0.003 0.000 7 1 no 0.058 0 0 1 16 CYS QB 4 no 100.0 100.0 0.030 0.030 0.000 10 0 no 0.116 0 0 1 17 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 17 LEU QD 15 no 10.0 100.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 21 VAL QG 3 no 100.0 100.0 2.710 2.710 0.000 12 1 no 0.000 0 0 1 22 CYS QB 5 no 100.0 68.8 0.015 0.022 0.007 10 1 no 0.090 0 0 1 23 LEU QB 8 no 100.0 97.1 2.255 2.321 0.067 9 1 no 0.000 0 0 1 23 LEU QD 2 no 100.0 100.0 0.449 0.449 0.000 13 2 no 0.000 0 0 1 24 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 25 HIS QB 21 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 26 GLY QA 12 yes 100.0 99.9 1.233 1.234 0.001 6 1 no 0.040 0 0 1 27 TYR QB 9 no 100.0 99.4 0.213 0.214 0.001 7 0 no 0.044 0 0 1 28 CYS QB 7 no 40.0 100.0 0.002 0.002 0.000 10 6 no 0.003 0 0 1 29 GLY QA 14 no 100.0 100.0 0.070 0.070 0.000 4 2 no 0.362 0 0 stop_ save_
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