NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
369640 | 1be5 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1be5 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 28 _Stereo_assign_list.Swap_count 14 _Stereo_assign_list.Swap_percentage 50.0 _Stereo_assign_list.Deassign_count 4 _Stereo_assign_list.Deassign_percentage 14.3 _Stereo_assign_list.Model_count 1 _Stereo_assign_list.Total_e_low_states 5.648 _Stereo_assign_list.Total_e_high_states 114.439 _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' 24 yes 100.0 100.0 2.195 2.195 0.000 30 4 no 0.000 0 0 1 1 DT Q5' 28 no 100.0 91.1 2.816 3.090 0.275 19 4 yes 0.524 0 1 1 4 DA Q2' 8 yes 100.0 100.0 3.050 3.050 0.000 41 4 no 0.000 0 0 1 4 DA Q5' 10 no 100.0 88.9 9.097 10.234 1.137 40 4 yes 0.846 0 2 1 8 DA Q2' 1 yes 100.0 96.7 12.386 12.807 0.420 46 4 no 0.498 0 0 1 8 DA Q5' 15 no 100.0 93.5 9.559 10.227 0.668 38 4 yes 0.555 0 1 1 10 DT Q2' 26 yes 100.0 100.0 1.556 1.556 0.000 23 4 no 0.000 0 0 1 10 DT Q5' 20 no 100.0 75.6 4.888 6.463 1.575 33 4 yes 0.841 0 2 2 1 DA Q2' 21 yes 100.0 100.0 2.030 2.030 0.000 33 12 no 0.000 0 0 2 1 DA Q5' 27 no 100.0 100.0 0.578 0.578 0.000 22 8 no 0.000 0 0 2 2 DC Q2' 9 yes 100.0 99.4 6.061 6.097 0.036 41 16 no 0.000 0 0 2 2 DC Q5' 16 no 100.0 79.4 3.547 4.468 0.921 38 16 no 0.000 0 0 2 3 DG Q2' 13 yes 100.0 100.0 1.560 1.560 0.000 40 16 no 0.000 0 0 2 3 DG Q5' 19 no 100.0 100.0 0.697 0.697 0.000 34 16 no 0.000 0 0 2 4 DT Q2' 6 yes 100.0 99.7 5.629 5.647 0.018 43 19 no 0.000 0 0 2 4 DT Q5' 22 no 100.0 100.0 0.399 0.399 0.000 33 16 no 0.000 0 0 2 5 DG Q2' 2 yes 100.0 98.3 10.293 10.475 0.183 44 16 no 0.000 0 0 2 5 DG Q5' 17 no 100.0 100.0 4.602 4.602 0.000 36 16 no 0.000 0 0 2 6 DC Q2' 4 yes 100.0 100.0 3.184 3.184 0.000 43 17 no 0.000 0 0 2 6 DC Q5' 7 no 100.0 100.0 1.369 1.369 0.000 42 19 no 0.000 0 0 2 7 DC Q2' 3 yes 100.0 99.7 8.091 8.113 0.022 43 17 no 0.000 0 0 2 7 DC Q5' 12 no 100.0 100.0 0.767 0.767 0.000 40 16 no 0.000 0 0 2 8 DT Q2' 5 yes 100.0 99.5 2.122 2.134 0.012 43 19 no 0.000 0 0 2 8 DT Q5' 14 no 100.0 100.0 2.060 2.060 0.000 39 17 no 0.000 0 0 2 9 DG Q2' 11 yes 100.0 100.0 5.973 5.973 0.000 40 16 no 0.000 0 0 2 9 DG Q5' 18 no 100.0 100.0 1.841 1.841 0.000 35 17 no 0.000 0 0 2 10 DA Q2' 25 yes 100.0 100.0 0.793 0.793 0.000 24 8 no 0.000 0 0 2 10 DA Q5' 23 no 100.0 81.2 1.648 2.030 0.382 31 15 no 0.000 0 0 stop_ save_
Contact the webmaster for help, if required. Saturday, May 4, 2024 9:16:47 AM GMT (wattos1)