NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
369019 | 1b4y | 4400 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1b4y save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 19 _Stereo_assign_list.Swap_count 2 _Stereo_assign_list.Swap_percentage 10.5 _Stereo_assign_list.Deassign_count 8 _Stereo_assign_list.Deassign_percentage 42.1 _Stereo_assign_list.Model_count 12 _Stereo_assign_list.Total_e_low_states 141.846 _Stereo_assign_list.Total_e_high_states 163.218 _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 DT Q2' 7 no 100.0 98.1 2.331 2.377 0.046 6 0 no 0.230 0 0 1 2 DC Q2' 16 no 100.0 100.0 0.455 0.455 0.000 3 0 no 0.000 0 0 1 3 DT Q2' 6 no 100.0 85.8 0.652 0.761 0.108 6 0 no 0.461 0 0 1 4 DT Q2' 9 no 100.0 95.0 0.135 0.142 0.007 5 0 no 0.145 0 0 1 5 DC Q2' 8 no 100.0 99.7 0.164 0.164 0.000 5 0 no 0.069 0 0 1 6 DC Q2' 4 no 100.0 71.8 1.658 2.311 0.652 11 2 yes 0.905 0 11 1 6 DC Q5' 17 no 0.0 0.0 0.000 0.296 0.296 2 0 yes 0.733 0 7 1 7 DT Q2' 1 no 100.0 97.6 2.178 2.233 0.055 13 1 no 0.282 0 0 1 7 DT Q5' 18 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.544 0 2 1 8 DT Q2' 2 no 100.0 97.1 4.299 4.427 0.128 12 1 no 0.332 0 0 1 8 DT Q5' 19 yes 100.0 100.0 0.159 0.159 0.000 1 0 no 0.000 0 0 1 9 DT Q2' 3 no 100.0 70.7 1.619 2.290 0.670 11 0 yes 1.069 1 8 1 9 DT Q5' 13 no 100.0 0.0 0.000 0.063 0.063 4 0 no 0.326 0 0 1 10 DT Q2' 12 no 100.0 2.8 4.045 142.472 138.427 4 0 yes 10.374 24 24 1 11 DC Q2' 11 no 91.7 74.0 0.233 0.314 0.082 4 0 no 0.991 0 1 1 12 DC Q2' 5 no 58.3 32.8 0.089 0.271 0.182 6 0 yes 0.821 0 6 1 12 DC Q5' 10 no 100.0 34.0 0.190 0.559 0.369 4 0 yes 1.704 2 2 1 13 DT Q2' 15 yes 100.0 61.7 0.587 0.950 0.364 3 0 yes 1.249 1 5 1 14 DT Q2' 14 no 100.0 86.7 2.576 2.971 0.395 3 0 yes 0.719 0 8 stop_ save_
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