NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
496910 | 2l5z | 17292 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l5z save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 35 _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 21 _Stereo_assign_list.Total_e_low_states 0.003 _Stereo_assign_list.Total_e_high_states 10.600 _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 1 G Q5' 7 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 1 2 A Q5' 12 no 100.0 93.6 0.000 0.000 0.000 14 2 no 0.030 0 0 1 3 G Q5' 20 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 4 C Q4 23 no 100.0 100.0 1.087 1.087 0.000 11 3 no 0.012 0 0 1 4 C Q5' 8 no 100.0 0.0 0.000 0.000 0.000 15 2 no 0.000 0 0 1 5 U Q5' 6 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 1 6 G Q5' 4 no 57.1 97.6 0.019 0.019 0.000 17 1 no 0.033 0 0 1 7 C Q5' 3 no 47.6 100.0 0.016 0.016 0.000 21 6 no 0.000 0 0 1 8 A Q5' 9 no 38.1 88.4 0.001 0.002 0.000 15 3 no 0.023 0 0 1 9 G Q5' 2 no 4.8 91.4 0.001 0.001 0.000 21 5 no 0.017 0 0 1 10 C Q4 28 no 100.0 100.0 1.254 1.254 0.000 7 0 no 0.000 0 0 1 10 C Q5' 22 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.003 0 0 1 11 A Q5' 21 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.004 0 0 1 12 C Q4 32 no 100.0 100.0 1.332 1.332 0.000 4 0 no 0.000 0 0 1 12 C Q5' 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 13 G Q2 35 no 100.0 100.0 1.155 1.155 0.000 1 0 no 0.000 0 0 1 13 G Q5' 16 no 100.0 0.0 0.000 0.000 0.000 13 1 no 0.029 0 0 1 14 A Q5' 13 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.006 0 0 1 15 A Q5' 1 no 100.0 100.0 0.646 0.646 0.000 21 5 no 0.000 0 0 1 16 A Q5' 27 no 100.0 100.0 0.560 0.560 0.000 9 0 no 0.011 0 0 1 16 A Q6 34 no 100.0 100.0 0.762 0.762 0.000 1 0 no 0.017 0 0 1 17 G Q5' 5 no 100.0 99.7 0.308 0.309 0.001 17 3 no 0.034 0 0 1 18 U Q5' 26 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 19 G Q5' 15 no 100.0 0.0 0.000 0.000 0.000 13 1 no 0.000 0 0 1 20 A Q5' 19 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 20 A Q6 33 no 100.0 100.0 2.761 2.762 0.001 1 0 no 0.070 0 0 1 21 C Q4 29 no 95.2 100.0 0.633 0.633 0.000 6 1 no 0.019 0 0 1 21 C Q5' 11 no 19.0 100.0 0.003 0.003 0.000 14 2 no 0.000 0 0 1 22 G Q5' 24 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 23 G Q5' 10 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0 1 24 C Q4 30 no 71.4 100.0 0.059 0.059 0.000 6 2 no 0.007 0 0 1 24 C Q5' 18 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 25 U Q5' 14 no 100.0 0.0 0.000 0.000 0.000 13 1 no 0.000 0 0 1 26 C Q4 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0 1 26 C Q5' 17 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0 stop_ save_
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