NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
593378 | 2myt | 17077 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2myt save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 16 _Stereo_assign_list.Swap_count 5 _Stereo_assign_list.Swap_percentage 31.3 _Stereo_assign_list.Deassign_count 12 _Stereo_assign_list.Deassign_percentage 75.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 35.140 _Stereo_assign_list.Total_e_high_states 90.235 _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 yes 100.0 59.0 1.981 3.356 1.375 30 4 yes 1.142 10 39 1 10 VAL QG 11 no 100.0 44.1 1.384 3.138 1.754 19 5 yes 1.467 6 32 1 35 VAL QG 2 yes 90.0 18.5 2.271 12.264 9.993 37 1 yes 2.491 43 50 1 45 VAL QG 10 yes 100.0 95.4 9.699 10.168 0.469 24 0 yes 1.179 3 11 1 56 VAL QG 6 no 90.0 21.6 3.144 14.584 11.441 31 0 yes 2.493 94 118 1 78 VAL QG 7 yes 100.0 62.8 4.805 7.650 2.845 31 3 yes 1.366 20 75 1 79 VAL QG 4 no 100.0 87.3 6.598 7.561 0.963 37 5 yes 0.922 0 36 1 87 VAL QG 13 no 55.0 39.8 0.191 0.480 0.289 7 0 yes 1.047 2 7 1 94 VAL QG 9 no 100.0 36.6 1.582 4.322 2.739 27 0 yes 1.942 21 28 1 103 GLN QG 14 no 60.0 99.8 0.692 0.693 0.001 1 0 no 0.133 0 0 1 111 SER QB 16 no 55.0 99.7 0.499 0.501 0.002 1 1 no 0.183 0 0 1 113 GLU QB 15 no 100.0 76.9 0.001 0.002 0.000 1 1 no 0.183 0 0 1 114 VAL QG 5 no 100.0 99.5 5.754 5.785 0.031 36 0 no 0.502 0 1 1 118 VAL QG 12 no 100.0 85.8 4.050 4.717 0.668 15 0 yes 0.922 0 23 1 122 VAL QG 1 no 100.0 92.1 10.780 11.709 0.928 38 2 yes 1.077 4 26 1 126 VAL QG 3 yes 100.0 50.4 1.665 3.305 1.641 37 2 yes 1.255 17 39 stop_ save_
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