NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
513059 | 2ld8 | 17655 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ld8 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 39 _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 0.022 _Stereo_assign_list.Total_e_high_states 10.137 _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' 4 no 100.0 99.8 0.832 0.833 0.001 7 0 no 0.049 0 0 1 2 DA Q2' 31 no 100.0 100.0 0.074 0.074 0.000 2 0 no 0.000 0 0 1 3 DG Q2' 11 no 100.0 93.2 0.224 0.240 0.016 5 0 no 0.238 0 0 1 3 DG Q2 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 3 DG Q5' 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 4 DG Q2' 30 no 100.0 100.0 0.069 0.069 0.000 2 0 no 0.000 0 0 1 5 DG Q2' 29 no 100.0 100.0 0.207 0.207 0.000 2 0 no 0.000 0 0 1 6 DT Q2' 10 no 100.0 99.9 0.959 0.960 0.001 5 0 no 0.052 0 0 1 6 DT Q5' 28 no 50.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0 1 7 DT Q2' 7 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 7 DT Q5' 19 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.074 0 0 1 8 DA Q2' 3 no 100.0 99.6 0.286 0.287 0.001 7 0 no 0.047 0 0 1 8 DA Q5' 37 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.017 0 0 1 9 DG Q2' 13 no 100.0 100.0 0.365 0.365 0.000 4 0 no 0.023 0 0 1 9 DG Q2 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 9 DG Q5' 18 no 100.0 0.0 0.000 0.002 0.002 3 0 no 0.102 0 0 1 10 DG Q2' 27 no 100.0 100.0 0.114 0.114 0.000 2 0 no 0.000 0 0 1 11 DG Q2' 26 no 100.0 100.0 0.067 0.067 0.000 2 0 no 0.000 0 0 1 12 DT Q2' 9 no 100.0 100.0 0.708 0.708 0.000 5 0 no 0.020 0 0 1 12 DT Q5' 25 no 80.0 100.0 0.491 0.491 0.000 2 0 no 0.000 0 0 1 13 DT Q2' 6 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 13 DT Q5' 17 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 14 DA Q2' 2 no 100.0 99.9 0.378 0.378 0.000 7 0 no 0.033 0 0 1 14 DA Q5' 35 no 100.0 100.0 0.830 0.830 0.000 1 0 no 0.000 0 0 1 15 DG Q2' 12 no 100.0 100.0 0.288 0.288 0.000 4 0 no 0.020 0 0 1 15 DG Q2 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 15 DG Q5' 24 no 70.0 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0 1 16 DG Q2' 23 no 100.0 100.0 0.636 0.636 0.000 2 0 no 0.000 0 0 1 17 DG Q2' 22 no 100.0 100.0 0.096 0.096 0.000 2 0 no 0.000 0 0 1 18 DT Q2' 8 no 100.0 100.0 0.863 0.863 0.000 5 0 no 0.015 0 0 1 18 DT Q5' 21 no 30.0 100.0 0.214 0.214 0.000 2 0 no 0.000 0 0 1 19 DT Q2' 5 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 19 DT Q5' 16 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.004 0 0 1 20 DA Q2' 1 no 100.0 99.9 0.463 0.463 0.001 7 0 no 0.048 0 0 1 20 DA Q5' 33 no 100.0 100.0 1.392 1.392 0.000 1 0 no 0.000 0 0 1 21 DG Q2' 15 no 100.0 100.0 0.290 0.290 0.000 3 0 no 0.000 0 0 1 21 DG Q5' 32 no 10.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0 1 22 DG Q2' 20 no 100.0 100.0 0.073 0.073 0.000 2 0 no 0.000 0 0 1 23 DG Q2' 14 no 100.0 100.0 0.189 0.189 0.000 3 0 no 0.000 0 0 stop_ save_
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