NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
646600 | 6mzt | 30538 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6mzt save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 40 _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 0.010 _Stereo_assign_list.Total_e_high_states 56.184 _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 ILE QG 21 no 100.0 100.0 1.764 1.764 0.000 6 2 no 0.003 0 0 1 4 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 5 CYS QB 18 no 100.0 100.0 3.199 3.199 0.000 8 0 no 0.003 0 0 1 6 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 9 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 9 ARG QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 10 GLN QE 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 GLN QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 11 CYS QB 10 no 100.0 100.0 2.364 2.364 0.000 11 4 no 0.011 0 0 1 12 TRP QB 2 no 100.0 100.0 2.084 2.084 0.000 15 2 no 0.023 0 0 1 13 GLY QA 23 no 100.0 100.0 4.404 4.404 0.000 6 5 no 0.000 0 0 1 14 PRO QB 20 no 100.0 100.0 0.540 0.540 0.000 6 2 no 0.003 0 0 1 14 PRO QD 9 no 100.0 100.0 1.650 1.650 0.000 11 1 no 0.000 0 0 1 14 PRO QG 25 no 100.0 99.1 0.356 0.359 0.003 5 0 no 0.061 0 0 1 15 CYS QB 8 no 100.0 99.9 1.171 1.173 0.002 12 2 no 0.047 0 0 1 16 LYS QB 5 no 100.0 99.9 3.514 3.516 0.002 13 3 no 0.050 0 0 1 16 LYS QD 27 no 100.0 100.0 2.947 2.947 0.000 5 1 no 0.006 0 0 1 16 LYS QG 7 no 100.0 100.0 5.420 5.421 0.002 12 0 no 0.055 0 0 1 17 LYS QB 17 no 100.0 100.0 1.819 1.819 0.000 8 0 no 0.000 0 0 1 17 LYS QG 24 no 100.0 100.0 0.983 0.983 0.000 5 0 no 0.000 0 0 1 18 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 CYS QB 12 no 100.0 100.0 0.847 0.847 0.000 10 1 no 0.009 0 0 1 23 ASN QB 16 no 100.0 100.0 2.591 2.591 0.000 9 3 no 0.012 0 0 1 23 ASN QD 22 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0 1 24 SER QB 3 no 100.0 100.0 3.722 3.722 0.000 14 5 no 0.005 0 0 1 25 LYS QB 15 no 100.0 100.0 2.381 2.381 0.000 9 0 no 0.005 0 0 1 26 CYS QB 6 no 100.0 100.0 1.773 1.773 0.000 12 0 no 0.011 0 0 1 27 MET QB 37 no 100.0 100.0 0.268 0.268 0.000 2 0 no 0.000 0 0 1 28 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 LYS QB 11 no 100.0 100.0 1.249 1.249 0.000 10 0 no 0.036 0 0 1 30 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0 1 31 CYS QB 4 no 100.0 100.0 1.901 1.901 0.000 13 2 no 0.000 0 0 1 32 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 CYS QB 14 no 100.0 100.0 1.732 1.732 0.000 9 0 no 0.000 0 0 1 34 TYR QB 1 no 100.0 100.0 5.183 5.183 0.000 19 8 no 0.012 0 0 1 35 GLY QA 13 no 100.0 100.0 1.543 1.543 0.000 10 2 no 0.001 0 0 1 36 CYS QB 26 no 100.0 100.0 0.771 0.771 0.000 5 1 no 0.000 0 0 1 37 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 stop_ save_
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