NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
545495 | 2lg2 | 17790 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lg2 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 22 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 4.5 _Stereo_assign_list.Deassign_count 16 _Stereo_assign_list.Deassign_percentage 72.7 _Stereo_assign_list.Model_count 1 _Stereo_assign_list.Total_e_low_states 26.879 _Stereo_assign_list.Total_e_high_states 81.286 _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' 1 no 100.0 62.9 3.989 6.339 2.350 10 0 yes 0.979 0 3 1 2 DC Q2' 17 no 100.0 72.7 2.275 3.129 0.854 4 0 yes 0.863 0 1 1 3 DT Q2' 16 no 100.0 36.0 0.439 1.220 0.781 4 0 yes 0.852 0 1 1 4 DA Q2' 19 no 100.0 83.9 3.225 3.841 0.617 3 0 yes 0.744 0 1 1 5 DG Q2' 4 no 100.0 50.2 1.431 2.853 1.421 6 0 yes 1.031 1 2 1 6 DC Q2' 9 no 100.0 64.9 6.214 9.580 3.366 5 0 yes 1.660 1 2 1 7 DG Q2' 8 no 100.0 86.1 3.399 3.948 0.548 5 0 yes 0.628 0 1 1 8 DA Q2' 22 no 100.0 90.5 1.899 2.097 0.199 2 0 no 0.344 0 0 1 9 DG Q2' 18 no 100.0 72.7 0.673 0.925 0.253 3 0 no 0.489 0 0 1 10 DT Q2' 15 no 100.0 59.4 4.225 7.118 2.893 4 0 yes 1.320 1 4 1 11 DC Q2' 7 no 100.0 78.7 4.663 5.925 1.262 5 0 yes 1.014 1 1 2 1 DG Q2' 21 no 100.0 97.2 0.834 0.858 0.024 2 0 no 0.144 0 0 2 2 DG Q2' 14 no 100.0 34.4 1.697 4.933 3.235 4 0 yes 1.613 1 2 2 3 DA Q2' 3 no 100.0 49.1 2.147 4.370 2.224 6 0 yes 1.164 1 2 2 4 DC Q2' 13 no 100.0 93.6 3.966 4.236 0.271 4 0 no 0.385 0 0 2 5 DT Q2' 12 no 100.0 78.9 2.927 3.711 0.784 4 0 yes 0.688 0 2 2 6 DT Q2' 6 yes 100.0 43.9 0.718 1.636 0.918 5 0 yes 0.891 0 1 2 7 DG Q2' 2 no 100.0 36.5 1.327 3.633 2.306 8 0 yes 1.048 2 2 2 8 DC Q2' 5 no 100.0 80.1 6.208 7.754 1.545 5 0 yes 0.893 0 2 2 9 DT Q2' 11 no 100.0 54.6 0.697 1.275 0.578 4 0 yes 0.726 0 1 2 11 DG Q2' 20 no 100.0 19.1 0.088 0.460 0.372 2 0 no 0.441 0 0 2 12 DC Q2' 10 no 100.0 94.7 1.366 1.443 0.077 4 0 no 0.259 0 0 stop_ save_
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