NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
382510 | 1jjz | 5114 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jjz 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 0.093 _Stereo_assign_list.Total_e_high_states 8.561 _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 1 ASN QB 25 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.101 0 0 1 3 LEU QB 17 no 100.0 99.5 0.304 0.306 0.002 4 2 no 0.104 0 0 1 3 LEU QD 11 no 10.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 4 PRO QB 27 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 4 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 VAL QG 5 no 75.0 100.0 1.055 1.055 0.000 9 2 no 0.000 0 0 1 6 CYS QB 8 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.085 0 0 1 7 GLY QA 23 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.045 0 0 1 8 GLU QB 9 no 100.0 0.0 0.000 0.010 0.010 6 2 no 0.155 0 0 1 8 GLU QG 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0 1 10 CYS QB 6 no 100.0 0.0 0.000 0.038 0.038 8 0 no 0.182 0 0 1 11 VAL QG 1 no 95.0 100.0 0.067 0.067 0.000 24 2 no 0.000 0 0 1 12 GLY QA 14 no 100.0 94.9 0.135 0.142 0.007 4 0 no 0.122 0 0 1 13 GLY QA 19 no 100.0 100.0 0.719 0.719 0.000 3 0 no 0.007 0 0 1 15 CYS QB 16 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.022 0 0 1 16 ASN QD 22 no 35.0 100.0 0.022 0.022 0.000 2 0 no 0.000 0 0 1 18 PRO QB 21 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.031 0 0 1 18 PRO QD 18 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 18 PRO QG 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 20 CYS QB 4 no 100.0 99.4 3.664 3.687 0.022 14 4 no 0.186 0 0 1 22 CYS QB 10 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 25 PRO QB 7 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.051 0 0 1 25 PRO QG 26 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 26 VAL QG 3 no 85.0 100.0 0.198 0.198 0.000 14 4 no 0.000 0 0 1 27 CYS QB 2 no 100.0 99.6 2.303 2.313 0.010 16 6 no 0.173 0 0 1 29 ARG QB 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 29 ARG QG 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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