NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
545072 | 2lhp | 17860 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lhp save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 44 _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 10 _Stereo_assign_list.Total_e_low_states 0.130 _Stereo_assign_list.Total_e_high_states 44.859 _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 44 no 100.0 100.0 1.177 1.177 0.000 1 0 no 0.000 0 0 1 2 G Q2 36 no 100.0 100.0 0.613 0.613 0.000 2 0 no 0.000 0 0 1 2 G Q5' 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 3 G Q2 16 no 100.0 100.0 0.605 0.605 0.000 5 0 no 0.021 0 0 1 5 G Q2 42 no 100.0 100.0 2.642 2.643 0.000 1 0 no 0.051 0 0 1 6 A Q6 10 no 100.0 99.8 2.092 2.096 0.004 7 0 no 0.095 0 0 1 7 A Q5' 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 A Q6 9 no 100.0 99.9 2.751 2.754 0.002 7 0 no 0.132 0 0 1 8 A Q6 15 no 100.0 100.0 2.579 2.579 0.000 5 0 no 0.065 0 0 1 10 G Q5' 41 no 40.0 100.0 0.099 0.099 0.000 1 0 no 0.000 0 0 1 11 G Q2 23 no 100.0 100.0 1.055 1.055 0.000 3 0 no 0.015 0 0 1 12 A Q5' 34 no 10.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0 1 12 A Q6 22 no 100.0 100.0 2.915 2.916 0.001 3 0 no 0.046 0 0 1 13 G Q2 21 no 100.0 100.0 0.551 0.551 0.000 3 0 no 0.013 0 0 1 13 G Q5' 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 G Q2 32 no 100.0 100.0 0.927 0.927 0.000 2 0 no 0.000 0 0 1 14 G Q5' 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 A Q5' 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 A Q6 8 no 100.0 100.0 1.923 1.924 0.001 7 0 no 0.053 0 0 1 16 C Q4 12 no 100.0 100.0 1.487 1.488 0.000 6 0 no 0.039 0 0 1 16 C Q5' 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 U Q5' 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 19 C Q4 13 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0 1 19 C Q5' 17 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0 1 20 G Q5' 20 no 100.0 100.0 1.819 1.819 0.000 3 0 no 0.003 0 0 1 21 G Q2 5 no 100.0 100.0 1.169 1.169 0.000 8 0 no 0.000 0 0 1 21 G Q5' 25 no 100.0 100.0 0.347 0.347 0.000 3 1 no 0.000 0 0 1 22 U Q5' 28 no 60.0 81.3 0.009 0.011 0.002 2 0 no 0.122 0 0 1 23 C Q4 4 no 100.0 99.4 2.932 2.950 0.018 8 0 no 0.177 0 0 1 24 C Q4 3 no 100.0 99.9 2.572 2.576 0.004 9 0 no 0.122 0 0 1 26 C Q4 11 no 100.0 100.0 2.317 2.318 0.001 6 0 no 0.095 0 0 1 27 A Q5' 19 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 28 A Q5' 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 29 A Q5' 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 A Q6 39 no 100.0 100.0 2.195 2.195 0.000 1 0 no 0.026 0 0 1 33 C Q4 6 no 100.0 94.2 1.005 1.066 0.062 8 1 no 0.273 0 0 1 33 C Q5' 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 34 A Q5' 26 no 10.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0 1 34 A Q6 1 no 100.0 99.8 1.943 1.946 0.003 11 3 no 0.090 0 0 1 35 C Q4 2 no 100.0 98.6 1.565 1.588 0.023 10 2 no 0.199 0 0 1 35 C Q5' 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 36 C Q4 7 no 100.0 100.0 1.915 1.915 0.000 7 0 no 0.008 0 0 1 37 C Q4 14 no 100.0 100.0 2.262 2.262 0.000 5 0 no 0.026 0 0 1 37 C Q5' 24 no 100.0 99.3 1.260 1.269 0.009 3 1 no 0.243 0 0 stop_ save_
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