NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
625818 | 5n5c | 34100 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5n5c save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 21 _Stereo_assign_list.Swap_count 2 _Stereo_assign_list.Swap_percentage 9.5 _Stereo_assign_list.Deassign_count 4 _Stereo_assign_list.Deassign_percentage 19.0 _Stereo_assign_list.Model_count 40 _Stereo_assign_list.Total_e_low_states 1.889 _Stereo_assign_list.Total_e_high_states 8.587 _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 A Q5' 4 no 50.0 79.3 0.101 0.128 0.026 11 2 no 0.592 0 1 1 2 U Q5' 15 no 70.0 35.3 0.375 1.062 0.686 5 1 yes 1.718 10 19 1 3 U Q5' 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 C Q4 11 no 100.0 100.0 0.652 0.652 0.000 7 0 no 0.000 0 0 1 4 C Q5' 18 no 100.0 100.0 0.267 0.267 0.000 3 0 no 0.000 0 0 1 5 C Q4 3 no 100.0 100.0 1.337 1.338 0.001 11 0 no 0.082 0 0 1 5 C Q5' 17 no 100.0 99.8 1.020 1.023 0.002 3 0 no 0.251 0 0 1 6 U Q5' 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 A Q5' 10 no 92.5 100.0 0.401 0.401 0.000 7 0 no 0.000 0 0 1 9 A Q5' 1 no 67.5 62.6 0.016 0.025 0.009 12 3 no 0.355 0 0 1 10 A Q5' 5 no 72.5 100.0 0.049 0.049 0.000 10 2 no 0.000 0 0 1 11 U Q5' 6 no 10.0 94.6 0.005 0.006 0.000 9 0 no 0.083 0 0 1 12 U Q5' 2 no 72.5 73.8 0.417 0.564 0.148 11 0 yes 1.437 1 7 1 13 A Q5' 7 no 92.5 0.7 0.000 0.002 0.002 9 2 no 0.198 0 0 1 13 A Q6 19 yes 100.0 84.1 1.536 1.826 0.290 2 0 yes 0.550 0 40 1 14 A Q5' 14 yes 100.0 100.0 0.452 0.452 0.000 6 0 no 0.007 0 0 1 14 A Q6 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 15 G Q2 8 no 100.0 100.0 0.024 0.024 0.000 8 0 no 0.000 0 0 1 16 G Q2 16 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 17 A Q5' 12 no 10.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 19 U Q5' 9 no 42.5 5.7 0.044 0.767 0.724 8 1 yes 1.136 5 36 stop_ save_
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