NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
476253 | 1bwt | 4235 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bwt save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 20 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 5.0 _Stereo_assign_list.Deassign_count 7 _Stereo_assign_list.Deassign_percentage 35.0 _Stereo_assign_list.Model_count 1 _Stereo_assign_list.Total_e_low_states 6.595 _Stereo_assign_list.Total_e_high_states 45.589 _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' 17 no 100.0 98.5 2.718 2.759 0.041 10 0 no 0.169 0 0 1 2 DC Q2' 16 no 100.0 82.4 3.015 3.658 0.644 10 0 yes 0.600 0 1 1 3 DG Q2' 15 no 100.0 84.1 1.051 1.249 0.198 10 0 no 0.440 0 0 1 4 DA Q2' 14 no 100.0 99.9 3.957 3.962 0.005 10 0 no 0.070 0 0 1 5 DA Q2' 1 no 100.0 31.6 0.412 1.302 0.890 12 0 yes 0.675 0 2 1 6 DT Q2' 3 no 100.0 44.9 1.105 2.464 1.359 11 0 yes 0.880 0 2 1 7 DT Q2' 2 yes 100.0 62.5 1.251 2.001 0.750 11 0 yes 0.748 0 1 1 8 DC Q2' 13 no 100.0 82.6 3.894 4.715 0.820 10 0 yes 0.678 0 1 1 9 DG Q2' 12 no 100.0 99.1 2.955 2.981 0.026 10 0 no 0.158 0 0 1 10 DC Q2' 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 2 1 DG Q2' 11 no 100.0 98.8 2.873 2.908 0.035 10 0 no 0.157 0 0 2 2 DC Q2' 10 no 100.0 84.1 3.199 3.806 0.607 10 0 yes 0.585 0 1 2 3 DG Q2' 9 no 100.0 80.8 0.917 1.136 0.218 10 0 no 0.455 0 0 2 4 DA Q2' 8 no 100.0 100.0 1.525 1.525 0.000 10 0 no 0.000 0 0 2 5 DA Q2' 7 no 100.0 88.5 0.225 0.254 0.029 10 0 no 0.153 0 0 2 6 DT Q2' 18 no 100.0 96.9 1.450 1.497 0.046 8 0 no 0.190 0 0 2 7 DT Q2' 6 no 100.0 88.1 0.583 0.662 0.078 10 0 no 0.240 0 0 2 8 DC Q2' 5 no 100.0 84.5 4.493 5.319 0.827 10 0 yes 0.718 0 1 2 9 DG Q2' 4 no 100.0 99.4 3.370 3.392 0.022 10 0 no 0.109 0 0 2 10 DC Q2' 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 stop_ save_
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