NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
517665 | 2y9t | 17475 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2y9t save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 27 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 0.031 _Stereo_assign_list.Total_e_high_states 5.747 _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 10 VAL QG 16 no 5.0 39.5 0.000 0.000 0.000 15 2 no 0.034 0 0 1 12 PHE QB 11 no 100.0 0.0 0.000 0.000 0.000 17 0 no 0.020 0 0 1 13 LEU QB 12 no 100.0 100.0 0.070 0.070 0.000 17 4 no 0.000 0 0 1 13 LEU QD 2 no 100.0 100.0 0.749 0.749 0.000 36 7 no 0.019 0 0 1 16 LEU QB 17 no 100.0 100.0 0.033 0.033 0.000 15 4 no 0.000 0 0 1 16 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 23 4 no 0.000 0 0 1 22 LEU QB 21 no 90.0 100.0 0.001 0.001 0.000 13 5 no 0.000 0 0 1 22 LEU QD 5 no 100.0 99.9 0.138 0.138 0.000 28 10 no 0.034 0 0 1 24 TYR QB 13 no 100.0 98.2 0.271 0.276 0.005 16 1 no 0.073 0 0 1 25 PHE QB 8 no 100.0 100.0 0.070 0.070 0.000 22 6 no 0.000 0 0 1 30 LEU QB 9 no 100.0 100.0 0.135 0.135 0.000 21 6 no 0.000 0 0 1 30 LEU QD 3 no 100.0 98.7 1.715 1.737 0.023 30 8 no 0.163 0 0 1 39 TYR QB 24 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 44 LEU QB 14 no 80.0 100.0 0.021 0.021 0.000 16 4 no 0.000 0 0 1 44 LEU QD 1 no 100.0 100.0 0.475 0.475 0.000 39 8 no 0.000 0 0 1 47 LEU QB 10 no 100.0 100.0 0.787 0.787 0.000 18 6 no 0.000 0 0 1 47 LEU QD 4 no 100.0 99.4 0.218 0.219 0.001 28 7 no 0.090 0 0 1 50 PRO QB 27 no 20.0 100.0 0.017 0.017 0.000 5 0 no 0.000 0 0 1 50 PRO QD 20 no 95.0 99.4 0.069 0.070 0.000 13 0 no 0.036 0 0 1 50 PRO QG 26 no 20.0 100.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 53 PHE QB 19 no 100.0 100.0 0.048 0.048 0.000 13 0 no 0.000 0 0 1 58 TRP QB 15 no 100.0 99.5 0.043 0.043 0.000 15 2 no 0.022 0 0 1 62 LEU QB 18 no 100.0 99.9 0.508 0.509 0.000 14 4 no 0.061 0 0 1 62 LEU QD 6 no 95.0 100.0 0.055 0.055 0.000 23 4 no 0.000 0 0 1 64 HIS QB 23 no 100.0 100.0 0.112 0.112 0.000 11 0 no 0.004 0 0 1 67 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0 1 77 LEU QD 25 no 40.0 100.0 0.181 0.181 0.000 9 0 no 0.000 0 0 stop_ save_
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