NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
644127 | 6por | 30625 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6por 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 9 _Stereo_assign_list.Deassign_percentage 45.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 29.500 _Stereo_assign_list.Total_e_high_states 70.352 _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 5 no 100.0 66.1 19.100 28.881 9.781 14 2 yes 3.436 54 100 1 3 ASP QB 16 no 100.0 0.0 0.000 0.020 0.020 4 2 no 0.000 0 0 1 4 GLY QA 4 no 95.0 51.6 1.767 3.424 1.657 14 2 yes 1.536 4 34 1 5 SER QB 15 no 0.0 0.0 0.000 0.599 0.599 4 2 no 0.456 0 0 1 6 ILE QG 2 no 100.0 80.7 11.266 13.955 2.689 19 6 yes 2.154 17 48 1 8 GLU QB 3 no 75.0 68.7 3.680 5.354 1.674 15 0 yes 1.861 9 37 1 8 GLU QG 1 no 90.0 32.3 3.738 11.557 7.819 21 0 yes 2.804 56 97 1 10 PHE QB 10 no 100.0 0.0 0.000 0.347 0.347 6 0 yes 1.270 3 6 1 11 ASN QB 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 12 ARG QB 11 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.163 0 0 1 13 PRO QD 7 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.163 0 0 1 15 HIS QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 ILE QG 19 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.264 0 0 1 18 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 GLN QB 6 no 95.0 81.6 1.302 1.594 0.293 8 0 yes 1.757 2 3 1 20 GLN QG 9 no 100.0 0.0 0.000 0.356 0.356 6 0 yes 2.085 1 5 1 22 MET QB 8 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.234 0 0 1 23 ASP QB 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 25 GLY QA 17 no 100.0 0.0 0.000 4.228 4.228 2 0 yes 3.019 20 27 1 28 GLY QA 14 no 100.0 0.0 0.000 0.014 0.014 4 2 no 0.104 0 0 stop_ save_
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