NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
593359 | 2myn | 17076 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2myn save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 13 _Stereo_assign_list.Swap_count 5 _Stereo_assign_list.Swap_percentage 38.5 _Stereo_assign_list.Deassign_count 12 _Stereo_assign_list.Deassign_percentage 92.3 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 44.698 _Stereo_assign_list.Total_e_high_states 87.367 _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 7 VAL QG 8 no 100.0 83.4 6.496 7.791 1.295 30 3 yes 1.281 20 21 1 10 VAL QG 10 yes 100.0 59.7 1.695 2.842 1.146 25 2 yes 1.543 7 21 1 35 VAL QG 4 no 35.0 10.4 0.145 1.394 1.249 35 2 yes 1.431 9 32 1 45 VAL QG 11 yes 80.0 37.1 2.839 7.641 4.803 23 0 yes 1.947 35 72 1 56 VAL QG 12 no 75.0 6.1 0.575 9.363 8.788 22 0 yes 2.515 52 59 1 78 VAL QG 6 no 80.0 6.3 0.286 4.524 4.237 32 1 yes 1.675 21 68 1 79 VAL QG 1 no 100.0 23.1 1.959 8.480 6.521 47 2 yes 1.775 48 78 1 87 VAL QG 13 yes 100.0 61.9 5.979 9.655 3.676 20 0 yes 2.136 19 36 1 94 VAL QG 5 yes 100.0 100.0 1.296 1.296 0.000 32 0 no 0.000 0 0 1 114 VAL QG 3 no 100.0 72.7 5.606 7.714 2.108 40 1 yes 1.734 17 42 1 118 VAL QG 9 yes 95.0 48.8 5.586 11.436 5.850 27 1 yes 2.060 43 67 1 122 VAL QG 7 no 100.0 88.9 7.422 8.347 0.925 30 0 yes 1.023 4 20 1 126 VAL QG 2 no 60.0 40.4 2.785 6.885 4.100 41 0 yes 2.077 16 39 stop_ save_
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