NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
656012 | 7d5f | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_7d5f 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 10 _Stereo_assign_list.Total_e_low_states 0.011 _Stereo_assign_list.Total_e_high_states 46.495 _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 DG Q2' 9 no 100.0 100.0 0.497 0.497 0.000 12 4 no 0.000 0 0 1 1 DG Q2 40 no 100.0 100.0 0.586 0.586 0.000 1 0 no 0.023 0 0 1 1 DG Q5' 8 no 100.0 100.0 0.231 0.231 0.000 12 4 no 0.000 0 0 1 2 DG Q2' 7 no 100.0 100.0 1.511 1.511 0.000 13 0 no 0.000 0 0 1 2 DG Q2 39 no 100.0 100.0 2.252 2.252 0.000 1 0 no 0.014 0 0 1 3 DT Q2' 24 no 100.0 100.0 0.512 0.512 0.000 8 0 no 0.000 0 0 1 4 DG Q2' 23 no 100.0 99.9 0.523 0.524 0.001 8 0 no 0.071 0 0 1 4 DG Q2 38 no 100.0 100.0 1.644 1.644 0.000 1 0 no 0.015 0 0 1 6 DG Q2' 6 no 100.0 99.9 1.796 1.798 0.001 13 0 no 0.084 0 0 1 6 DG Q2 37 no 100.0 100.0 1.916 1.916 0.000 1 0 no 0.044 0 0 1 7 DT Q2' 22 no 100.0 100.0 0.476 0.476 0.000 8 0 no 0.000 0 0 1 8 DG Q2' 21 no 100.0 100.0 0.565 0.565 0.000 8 0 no 0.045 0 0 1 8 DG Q2 36 no 100.0 100.0 1.724 1.724 0.000 1 0 no 0.000 0 0 1 10 DG Q2' 5 no 100.0 100.0 1.901 1.901 0.000 13 0 no 0.033 0 0 1 10 DG Q2 35 no 100.0 100.0 1.962 1.962 0.000 1 0 no 0.000 0 0 1 11 DT Q2' 20 no 100.0 100.0 0.476 0.476 0.000 8 0 no 0.000 0 0 1 12 DG Q2' 19 no 100.0 100.0 0.797 0.797 0.000 8 0 no 0.023 0 0 1 12 DG Q2 34 no 100.0 100.0 1.402 1.402 0.000 1 0 no 0.006 0 0 1 14 DG Q2' 10 no 100.0 100.0 1.632 1.633 0.000 11 0 no 0.054 0 0 1 14 DG Q2 33 no 100.0 100.0 0.897 0.897 0.000 1 0 no 0.023 0 0 1 16 DG Q2' 4 no 100.0 100.0 1.493 1.493 0.000 13 0 no 0.000 0 0 1 16 DG Q2 32 no 100.0 100.0 1.403 1.403 0.000 1 0 no 0.036 0 0 1 17 DT Q2' 18 no 100.0 100.0 0.587 0.587 0.000 8 0 no 0.000 0 0 1 18 DG Q2' 17 no 100.0 100.0 0.463 0.463 0.000 8 0 no 0.000 0 0 1 18 DG Q2 31 no 100.0 100.0 1.042 1.042 0.000 1 0 no 0.027 0 0 1 19 DG Q2' 3 no 100.0 100.0 1.510 1.510 0.000 13 0 no 0.020 0 0 1 19 DG Q2 30 no 100.0 100.0 1.598 1.598 0.000 1 0 no 0.010 0 0 1 20 DT Q2' 16 no 100.0 100.0 0.527 0.527 0.000 8 0 no 0.000 0 0 1 21 DG Q2' 15 no 100.0 100.0 0.541 0.541 0.000 8 0 no 0.000 0 0 1 21 DG Q2 29 no 100.0 100.0 1.638 1.639 0.000 1 0 no 0.045 0 0 1 22 DG Q2' 2 no 100.0 99.7 1.980 1.987 0.006 13 0 no 0.163 0 0 1 22 DG Q2 28 no 100.0 100.0 1.739 1.739 0.000 1 0 no 0.004 0 0 1 23 DT Q2' 14 no 100.0 100.0 0.553 0.553 0.000 8 0 no 0.000 0 0 1 24 DG Q2' 13 no 100.0 100.0 0.395 0.395 0.000 8 0 no 0.000 0 0 1 24 DG Q2 27 no 100.0 100.0 1.163 1.163 0.000 1 0 no 0.051 0 0 1 25 DG Q2' 1 no 100.0 100.0 1.725 1.725 0.000 13 0 no 0.009 0 0 1 25 DG Q2 26 no 100.0 100.0 1.980 1.980 0.000 1 0 no 0.006 0 0 1 26 DT Q2' 12 no 100.0 100.0 0.541 0.541 0.000 8 0 no 0.000 0 0 1 27 DG Q2' 11 no 100.0 100.0 0.508 0.508 0.000 8 0 no 0.000 0 0 1 27 DG Q2 25 no 100.0 100.0 1.797 1.797 0.000 1 0 no 0.005 0 0 stop_ save_
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