NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
593391 | 2myp | 17074 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2myp save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 13 _Stereo_assign_list.Swap_count 6 _Stereo_assign_list.Swap_percentage 46.2 _Stereo_assign_list.Deassign_count 11 _Stereo_assign_list.Deassign_percentage 84.6 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 20.763 _Stereo_assign_list.Total_e_high_states 111.993 _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 5 yes 100.0 77.5 7.076 9.127 2.051 44 4 yes 1.306 13 23 1 10 VAL QG 3 yes 100.0 75.8 7.427 9.798 2.371 49 5 yes 1.499 18 45 1 35 VAL QG 4 no 100.0 26.9 1.813 6.736 4.924 47 2 yes 1.318 57 100 1 45 VAL QG 9 no 100.0 86.8 11.772 13.566 1.794 32 0 yes 1.327 13 39 1 56 VAL QG 11 yes 85.0 50.6 3.460 6.841 3.381 23 0 yes 2.156 24 45 1 78 VAL QG 7 yes 100.0 96.2 12.925 13.432 0.507 34 2 yes 0.601 0 19 1 79 VAL QG 1 yes 100.0 94.6 11.254 11.896 0.643 55 5 yes 0.651 0 13 1 87 VAL QG 13 no 100.0 97.0 3.043 3.137 0.094 13 0 no 0.422 0 0 1 94 VAL QG 8 yes 100.0 79.4 5.667 7.139 1.472 33 0 yes 1.043 9 40 1 114 VAL QG 2 no 100.0 91.7 6.060 6.607 0.547 49 1 yes 0.632 0 20 1 118 VAL QG 12 no 100.0 82.2 4.602 5.600 0.997 19 1 yes 1.120 10 20 1 122 VAL QG 10 no 100.0 100.0 7.447 7.448 0.001 26 0 no 0.122 0 0 1 126 VAL QG 6 no 95.0 81.4 8.684 10.665 1.981 38 0 yes 2.061 20 26 stop_ save_
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