NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
450161 | 2qh4 | 7405 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2qh4 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 30 _Stereo_assign_list.Swap_count 7 _Stereo_assign_list.Swap_percentage 23.3 _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 0.006 _Stereo_assign_list.Total_e_high_states 27.915 _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 30 no 100.0 100.0 2.338 2.338 0.000 1 0 no 0.003 0 0 1 1 G Q5' 14 no 100.0 100.0 0.047 0.047 0.000 5 2 no 0.380 0 0 1 2 G Q2 29 no 100.0 100.0 1.012 1.012 0.000 1 0 no 0.020 0 0 1 2 G Q5' 18 no 100.0 100.0 0.046 0.046 0.000 3 0 no 0.653 0 2 1 3 C Q4 5 no 100.0 100.0 2.317 2.317 0.000 7 0 no 0.032 0 0 1 3 C Q5' 10 no 95.0 100.0 0.046 0.046 0.000 6 0 no 0.848 0 1 1 4 A Q5' 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 A Q6 28 no 100.0 100.0 2.775 2.775 0.000 1 0 no 0.014 0 0 1 5 C Q4 2 no 100.0 100.0 2.583 2.583 0.000 9 0 no 0.027 0 0 1 5 C Q5' 9 yes 100.0 100.0 1.573 1.573 0.000 6 0 no 0.000 0 0 1 6 A Q5' 17 yes 100.0 100.0 1.885 1.885 0.000 4 0 no 0.017 0 0 1 6 A Q6 27 no 100.0 100.0 2.219 2.219 0.000 1 0 no 0.021 0 0 1 7 G Q2 16 no 100.0 100.0 1.432 1.432 0.000 4 0 no 0.037 0 0 1 7 G Q5' 13 no 80.0 96.7 0.002 0.002 0.000 5 0 no 0.165 0 0 1 8 A Q5' 8 yes 100.0 99.6 0.126 0.126 0.000 6 0 no 0.055 0 0 1 9 G Q5' 23 yes 100.0 100.0 0.307 0.307 0.000 2 0 no 0.000 0 0 1 10 U Q5' 4 yes 100.0 99.5 0.359 0.360 0.002 8 0 no 0.059 0 0 1 11 U Q5' 1 yes 100.0 99.7 0.813 0.816 0.003 10 0 no 0.098 0 0 1 12 A Q5' 3 no 90.0 92.8 0.001 0.001 0.000 9 2 no 0.131 0 0 1 12 A Q6 22 no 100.0 100.0 0.230 0.230 0.000 2 0 no 0.031 0 0 1 13 U Q5' 15 no 100.0 99.9 0.033 0.033 0.000 4 0 no 0.315 0 0 1 14 G Q2 26 no 100.0 100.0 0.700 0.700 0.000 1 0 no 0.026 0 0 1 14 G Q5' 21 no 100.0 100.0 0.050 0.050 0.000 2 0 no 0.239 0 0 1 15 U Q5' 20 no 15.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 G Q2 25 no 100.0 100.0 0.774 0.774 0.000 1 0 no 0.032 0 0 1 16 G Q5' 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 C Q4 12 no 100.0 100.0 2.582 2.582 0.000 5 0 no 0.004 0 0 1 17 C Q5' 7 yes 100.0 99.9 0.103 0.103 0.000 6 0 no 0.022 0 0 1 18 C Q4 11 no 100.0 100.0 3.492 3.492 0.000 5 0 no 0.003 0 0 1 18 C Q5' 6 no 100.0 100.0 0.063 0.063 0.000 6 0 no 0.450 0 0 stop_ save_
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