NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
545328 | 2lqz | 18336 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lqz save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 35 _Stereo_assign_list.Swap_count 8 _Stereo_assign_list.Swap_percentage 22.9 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 9 _Stereo_assign_list.Total_e_low_states 0.442 _Stereo_assign_list.Total_e_high_states 24.473 _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 Q2 35 no 100.0 100.0 1.464 1.465 0.001 1 0 no 0.049 0 0 1 1 G Q5' 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 2 G Q2 34 no 100.0 99.9 1.008 1.008 0.001 1 0 no 0.037 0 0 1 2 G Q5' 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 A Q5' 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 A Q6 33 yes 100.0 99.9 1.041 1.042 0.001 1 0 no 0.053 0 0 1 4 C Q4 9 yes 100.0 100.0 2.574 2.574 0.000 5 0 no 0.025 0 0 1 4 C Q5' 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 U Q5' 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 C Q5' 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0 1 10 U Q5' 20 no 11.1 100.0 0.010 0.010 0.000 2 0 no 0.000 0 0 1 11 U Q5' 32 no 77.8 100.0 0.259 0.259 0.000 1 0 no 0.015 0 0 1 12 G Q2 31 no 100.0 99.8 0.898 0.900 0.002 1 0 no 0.064 0 0 1 13 C Q4 4 yes 100.0 100.0 1.815 1.816 0.001 9 2 no 0.032 0 0 1 13 C Q5' 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 U Q5' 8 no 100.0 99.9 1.257 1.258 0.001 5 0 no 0.043 0 0 1 15 U Q5' 7 no 100.0 100.0 1.348 1.348 0.000 5 0 no 0.003 0 0 1 16 C Q4 3 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.037 0 0 1 16 C Q5' 2 no 55.6 100.0 0.230 0.230 0.000 10 2 no 0.012 0 0 1 17 G Q5' 11 no 88.9 66.8 0.000 0.000 0.000 4 2 no 0.029 0 0 1 18 G Q2 1 no 100.0 73.6 1.214 1.649 0.435 10 2 no 0.080 0 0 1 18 G Q5' 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 1 19 C Q4 10 yes 100.0 100.0 1.391 1.391 0.000 4 0 no 0.033 0 0 1 19 C Q5' 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 A Q5' 12 no 55.6 100.0 0.037 0.037 0.000 3 0 no 0.000 0 0 1 20 A Q6 30 yes 100.0 100.0 1.375 1.375 0.000 1 0 no 0.033 0 0 1 21 A Q5' 29 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.034 0 0 1 23 A Q5' 16 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.062 0 0 1 23 A Q6 28 yes 100.0 100.0 1.884 1.884 0.000 1 0 no 0.000 0 0 1 24 G Q2 27 no 100.0 100.0 2.131 2.131 0.000 1 0 no 0.000 0 0 1 24 G Q5' 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 U Q5' 14 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 26 C Q4 5 yes 100.0 100.0 2.121 2.121 0.000 7 0 no 0.022 0 0 1 27 C Q4 6 yes 100.0 100.0 1.974 1.974 0.000 5 0 no 0.005 0 0 1 27 C Q5' 13 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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