NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
469121 | 1acz | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1acz save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 15 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 6.7 _Stereo_assign_list.Model_count 5 _Stereo_assign_list.Total_e_low_states 4.470 _Stereo_assign_list.Total_e_high_states 41.843 _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 no 100.0 99.0 12.468 12.590 0.122 10 2 no 0.395 0 0 1 9 VAL QG 2 no 100.0 94.4 6.503 6.886 0.383 18 4 no 0.484 0 0 1 12 ASP QB 8 no 100.0 100.0 0.023 0.023 0.000 8 0 no 0.200 0 0 1 19 TYR QB 15 no 100.0 0.0 0.000 0.027 0.027 3 0 no 0.243 0 0 1 21 GLU QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 26 VAL QG 1 no 100.0 26.7 0.822 3.080 2.258 26 0 yes 1.124 1 17 1 31 GLN QB 10 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.011 0 0 1 36 GLU QB 6 no 100.0 98.9 1.982 2.004 0.021 9 0 no 0.148 0 0 1 44 SER QB 12 no 100.0 89.7 1.974 2.201 0.227 5 0 no 0.765 0 1 1 56 TYR QB 9 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 57 VAL QG 11 no 100.0 99.7 7.884 7.907 0.022 5 0 no 0.194 0 0 1 77 ASP QB 13 no 40.0 4.7 0.008 0.164 0.156 4 0 no 0.424 0 0 1 80 VAL QG 7 no 100.0 87.4 2.427 2.776 0.349 8 0 no 0.575 0 2 1 92 VAL QG 4 no 100.0 43.7 0.300 0.686 0.386 11 2 no 0.629 0 2 1 103 VAL QG 3 no 100.0 85.2 2.981 3.499 0.519 15 4 no 0.484 0 0 stop_ save_
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