NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
373434 | 1dsv | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1dsv save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 24 _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 0.006 _Stereo_assign_list.Total_e_high_states 25.964 _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 3 GLY QA 24 no 60.0 99.7 0.431 0.432 0.001 1 0 no 0.094 0 0 1 4 LEU QB 23 no 100.0 100.0 0.501 0.501 0.000 1 0 no 0.000 0 0 1 4 LEU QD 9 no 100.0 100.0 4.947 4.947 0.000 4 0 no 0.000 0 0 1 5 CYS QB 1 no 100.0 100.0 2.623 2.624 0.001 11 0 no 0.092 0 0 1 6 PRO QD 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 ARG QB 18 no 100.0 99.9 0.439 0.439 0.001 2 0 no 0.041 0 0 1 8 CYS QB 2 no 100.0 100.0 0.845 0.845 0.000 8 3 no 0.028 0 0 1 10 LYS QB 22 no 85.0 100.0 0.218 0.218 0.000 1 0 no 0.004 0 0 1 11 GLY QA 17 no 80.0 100.0 0.025 0.025 0.000 2 0 no 0.005 0 0 1 12 TYR QB 8 no 100.0 100.0 0.025 0.025 0.000 4 0 no 0.000 0 0 1 14 TRP QB 7 no 100.0 100.0 1.166 1.166 0.000 4 0 no 0.001 0 0 1 16 SER QB 16 no 55.0 100.0 0.356 0.356 0.000 2 0 no 0.000 0 0 1 18 CYS QB 4 no 100.0 100.0 2.238 2.238 0.000 6 0 no 0.014 0 0 1 20 SER QB 5 no 100.0 100.0 2.115 2.115 0.000 5 3 no 0.005 0 0 1 22 PHE QB 15 no 100.0 100.0 0.744 0.744 0.000 2 0 no 0.000 0 0 1 23 ASP QB 6 no 100.0 100.0 1.071 1.071 0.000 4 0 no 0.016 0 0 1 25 ASP QB 14 no 100.0 100.0 0.016 0.016 0.000 2 0 no 0.136 0 0 1 26 GLY QA 13 no 100.0 100.0 0.011 0.011 0.000 2 0 no 0.000 0 0 1 27 ASN QB 21 no 100.0 100.0 0.596 0.596 0.000 1 0 no 0.000 0 0 1 27 ASN QD 10 no 100.0 99.9 2.317 2.319 0.002 3 0 no 0.066 0 0 1 28 PRO QD 12 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 LEU QB 20 no 100.0 100.0 0.487 0.487 0.000 1 0 no 0.000 0 0 1 29 LEU QD 3 no 100.0 100.0 4.790 4.790 0.000 7 2 no 0.000 0 0 1 30 PRO QD 11 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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