NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
593358 | 2myu | 25243 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2myu save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 12 _Stereo_assign_list.Swap_count 3 _Stereo_assign_list.Swap_percentage 25.0 _Stereo_assign_list.Deassign_count 11 _Stereo_assign_list.Deassign_percentage 91.7 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 27.984 _Stereo_assign_list.Total_e_high_states 74.769 _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 4 VAL QG 3 yes 85.0 25.2 1.614 6.409 4.794 42 5 yes 1.970 40 76 1 7 VAL QG 8 no 100.0 60.4 4.152 6.876 2.724 30 3 yes 1.534 7 35 1 32 VAL QG 2 yes 95.0 62.3 8.782 14.105 5.323 44 3 yes 2.012 37 93 1 53 VAL QG 11 no 25.0 28.3 0.355 1.254 0.899 19 0 yes 1.952 4 17 1 75 VAL QG 7 no 100.0 80.2 5.210 6.498 1.288 32 3 yes 1.153 7 16 1 76 VAL QG 1 no 100.0 28.0 1.710 6.117 4.407 49 5 yes 1.817 40 50 1 84 VAL QG 12 no 85.0 6.3 0.056 0.876 0.821 4 0 yes 1.895 6 15 1 91 VAL QG 10 no 75.0 54.5 2.072 3.802 1.729 24 1 yes 2.093 5 30 1 111 VAL QG 5 yes 100.0 99.9 10.312 10.323 0.010 39 1 no 0.255 0 0 1 115 VAL QG 9 no 100.0 61.9 2.593 4.188 1.595 25 2 yes 1.275 7 40 1 119 VAL QG 6 no 85.0 86.7 6.509 7.510 1.002 37 1 yes 1.981 7 10 1 123 VAL QG 4 no 65.0 50.2 3.419 6.811 3.392 40 0 yes 2.053 41 71 stop_ save_
Contact the webmaster for help, if required. Wednesday, May 22, 2024 3:56:29 PM GMT (wattos1)