NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
648400 | 6v6t | 30695 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6v6t save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 31 _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 108.262 _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 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 2 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 CYS QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 4 ARG QB 7 no 100.0 99.9 1.747 1.748 0.001 14 4 no 0.065 0 0 1 4 ARG QG 20 no 100.0 99.2 0.849 0.856 0.006 7 2 no 0.079 0 0 1 5 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 LEU QB 10 no 100.0 100.0 5.125 5.125 0.000 11 6 no 0.012 0 0 1 6 LEU QD 3 no 100.0 100.0 21.253 21.253 0.000 26 7 no 0.013 0 0 1 8 GLY QA 11 no 100.0 99.7 1.841 1.846 0.005 10 6 no 0.079 0 0 1 9 GLY QA 28 no 100.0 100.0 2.443 2.444 0.001 2 0 no 0.044 0 0 1 10 CYS QB 13 no 100.0 100.0 7.008 7.008 0.000 9 3 no 0.011 0 0 1 11 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 ASP QB 19 no 100.0 100.0 4.892 4.892 0.000 7 1 no 0.000 0 0 1 16 CYS QB 5 no 100.0 100.0 1.079 1.079 0.000 17 8 no 0.000 0 0 1 17 CYS QB 15 no 100.0 100.0 2.925 2.925 0.000 8 2 no 0.000 0 0 1 18 LYS QB 18 no 100.0 100.0 0.570 0.570 0.000 7 1 no 0.005 0 0 1 18 LYS QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 19 HIS QB 16 no 100.0 100.0 1.924 1.924 0.000 7 0 no 0.015 0 0 1 20 LEU QB 2 no 100.0 100.0 3.422 3.422 0.000 27 12 no 0.003 0 0 1 20 LEU QD 1 no 100.0 100.0 30.496 30.496 0.000 43 16 no 0.014 0 0 1 21 GLY QA 22 no 100.0 100.0 0.907 0.907 0.000 6 0 no 0.000 0 0 1 22 CYS QB 6 no 100.0 100.0 1.111 1.111 0.000 14 2 no 0.030 0 0 1 23 ARG QD 14 no 100.0 100.0 0.714 0.714 0.000 8 0 no 0.000 0 0 1 23 ARG QG 21 no 100.0 100.0 1.643 1.643 0.000 6 0 no 0.010 0 0 1 25 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 26 LEU QB 9 no 100.0 100.0 1.106 1.106 0.000 12 1 no 0.000 0 0 1 27 TYR QB 25 no 100.0 100.0 2.456 2.456 0.000 5 0 no 0.000 0 0 1 28 TYR QB 12 no 100.0 100.0 2.210 2.210 0.000 9 1 no 0.001 0 0 1 29 CYS QB 4 no 100.0 100.0 6.839 6.840 0.000 23 10 no 0.035 0 0 1 31 TRP QB 8 no 100.0 100.0 4.179 4.179 0.000 14 7 no 0.017 0 0 1 32 ASP QB 17 no 100.0 100.0 1.509 1.509 0.000 7 1 no 0.013 0 0 stop_ save_
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