NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
512192 | 2l7d | 17351 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l7d save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 40 _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 5 _Stereo_assign_list.Total_e_low_states 0.305 _Stereo_assign_list.Total_e_high_states 72.248 _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 DC Q2' 14 no 100.0 96.1 2.216 2.305 0.089 5 0 no 0.394 0 0 1 1 DC Q5' 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 2 DG Q2' 13 no 100.0 99.8 3.010 3.016 0.005 5 0 no 0.077 0 0 1 2 DG Q5' 37 no 100.0 100.0 0.216 0.216 0.000 1 0 no 0.000 0 0 1 3 DC Q2' 6 no 100.0 100.0 2.721 2.721 0.000 6 1 no 0.000 0 0 1 4 DG Q5' 40 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 5 DA Q2' 20 no 100.0 99.9 3.579 3.582 0.003 4 0 no 0.086 0 0 1 5 DA Q5' 36 no 100.0 100.0 0.231 0.231 0.000 1 0 no 0.000 0 0 1 6 DA Q2' 5 no 100.0 99.5 3.192 3.207 0.015 6 1 no 0.125 0 0 1 6 DA Q5' 26 no 100.0 100.0 1.541 1.541 0.000 2 0 no 0.000 0 0 1 7 DT Q2' 12 no 100.0 99.5 3.474 3.491 0.016 5 0 no 0.130 0 0 1 7 DT Q5' 28 no 100.0 100.0 0.280 0.280 0.000 2 1 no 0.000 0 0 1 8 DT Q2' 2 no 100.0 99.8 2.901 2.906 0.005 6 0 no 0.073 0 0 1 9 DC Q2' 19 no 100.0 100.0 2.324 2.324 0.000 4 0 no 0.000 0 0 1 9 DC Q5' 35 no 100.0 100.0 1.288 1.288 0.000 1 0 no 0.000 0 0 1 10 DG Q2' 11 no 100.0 99.9 3.405 3.409 0.004 5 0 no 0.077 0 0 1 10 DG Q5' 25 no 100.0 100.0 0.203 0.203 0.000 2 0 no 0.000 0 0 1 11 DC Q2' 18 no 100.0 100.0 2.325 2.325 0.000 4 0 no 0.000 0 0 1 12 DG Q2' 22 no 100.0 99.5 3.066 3.080 0.014 3 0 no 0.119 0 0 1 12 DG Q5' 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 2 1 DC Q2' 10 no 100.0 96.1 2.215 2.305 0.089 5 0 no 0.395 0 0 2 1 DC Q5' 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 2 2 DG Q2' 9 no 100.0 99.8 3.014 3.019 0.005 5 0 no 0.077 0 0 2 2 DG Q5' 32 no 100.0 100.0 0.216 0.216 0.000 1 0 no 0.000 0 0 2 3 DC Q2' 4 no 100.0 100.0 2.717 2.717 0.000 6 1 no 0.000 0 0 2 4 DG Q5' 39 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 2 5 DA Q2' 17 no 100.0 99.9 3.581 3.584 0.003 4 0 no 0.086 0 0 2 5 DA Q5' 31 no 100.0 100.0 0.231 0.231 0.000 1 0 no 0.000 0 0 2 6 DA Q2' 3 no 100.0 99.5 3.190 3.205 0.016 6 1 no 0.125 0 0 2 6 DA Q5' 24 no 100.0 100.0 1.540 1.540 0.000 2 0 no 0.000 0 0 2 7 DT Q2' 8 no 100.0 99.5 3.474 3.491 0.017 5 0 no 0.130 0 0 2 7 DT Q5' 27 no 100.0 100.0 0.281 0.281 0.000 2 1 no 0.000 0 0 2 8 DT Q2' 1 no 100.0 99.8 2.903 2.908 0.005 6 0 no 0.075 0 0 2 9 DC Q2' 16 no 100.0 100.0 2.323 2.323 0.000 4 0 no 0.000 0 0 2 9 DC Q5' 30 no 100.0 100.0 1.288 1.288 0.000 1 0 no 0.000 0 0 2 10 DG Q2' 7 no 100.0 99.9 3.401 3.406 0.004 5 0 no 0.075 0 0 2 10 DG Q5' 23 no 100.0 100.0 0.202 0.202 0.000 2 0 no 0.000 0 0 2 11 DC Q2' 15 no 100.0 100.0 2.325 2.325 0.000 4 0 no 0.000 0 0 2 12 DG Q2' 21 no 100.0 99.5 3.067 3.081 0.014 3 0 no 0.119 0 0 2 12 DG Q5' 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 stop_ save_
Contact the webmaster for help, if required. Wednesday, May 29, 2024 12:06:25 AM GMT (wattos1)