NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
641151 | 6img | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6img save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 20 _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 0.151 _Stereo_assign_list.Total_e_high_states 50.739 _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 GLY QA 20 no 15.0 99.6 0.029 0.029 0.000 4 0 no 0.047 0 0 1 3 CYS QB 7 no 100.0 97.5 0.570 0.585 0.015 18 6 no 0.161 0 0 1 4 PRO QB 19 no 100.0 100.0 0.229 0.229 0.000 7 2 no 0.000 0 0 1 4 PRO QD 5 no 100.0 99.7 4.021 4.031 0.010 20 7 no 0.147 0 0 1 4 PRO QG 15 no 100.0 100.0 0.296 0.296 0.000 14 5 no 0.003 0 0 1 5 CYS QB 11 no 100.0 100.0 5.904 5.906 0.002 16 4 no 0.073 0 0 1 6 ILE QG 12 no 100.0 99.8 2.345 2.350 0.005 15 1 no 0.076 0 0 1 7 TRP QB 2 no 100.0 100.0 1.022 1.022 0.000 28 7 no 0.000 0 0 1 8 PRO QB 13 no 100.0 99.4 6.742 6.781 0.039 15 6 no 0.188 0 0 1 9 GLU QB 18 no 100.0 99.1 0.785 0.792 0.007 10 1 no 0.093 0 0 1 10 LEU QB 8 no 100.0 100.0 2.613 2.613 0.000 18 8 no 0.000 0 0 1 10 LEU QD 1 no 100.0 100.0 12.740 12.742 0.002 29 11 no 0.107 0 0 1 11 CYS QB 16 no 100.0 99.6 1.622 1.628 0.006 12 6 no 0.123 0 0 1 12 PRO QB 10 no 100.0 100.0 1.843 1.843 0.000 17 9 no 0.000 0 0 1 12 PRO QD 3 no 100.0 99.5 4.492 4.515 0.023 24 10 no 0.150 0 0 1 12 PRO QG 9 no 100.0 100.0 0.707 0.707 0.000 17 8 no 0.000 0 0 1 13 TRP QB 17 no 100.0 98.3 0.547 0.556 0.009 11 0 no 0.094 0 0 1 14 ILE QG 6 no 100.0 98.7 1.309 1.327 0.018 19 6 no 0.168 0 0 1 15 ARG QG 14 no 100.0 0.0 0.000 0.006 0.006 14 0 no 0.089 0 0 1 17 CYS QB 4 no 100.0 99.7 2.774 2.783 0.009 22 9 no 0.123 0 0 stop_ save_
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