NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
585766 | 2mic | 19673 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mic save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 22 _Stereo_assign_list.Swap_count 6 _Stereo_assign_list.Swap_percentage 27.3 _Stereo_assign_list.Deassign_count 5 _Stereo_assign_list.Deassign_percentage 22.7 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 8.926 _Stereo_assign_list.Total_e_high_states 42.377 _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 ARG QB 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 GLY QA 8 no 70.0 42.6 0.243 0.571 0.328 4 0 yes 1.384 1 3 1 8 ASN QB 9 no 80.0 15.5 0.001 0.006 0.005 4 2 no 0.121 0 0 1 8 ASN QD 20 no 100.0 100.0 0.038 0.038 0.000 2 2 no 0.000 0 0 1 9 LEU QB 18 no 80.0 89.0 1.234 1.386 0.153 2 0 yes 1.101 1 2 1 9 LEU QD 12 no 60.0 48.9 1.352 2.767 1.415 3 0 yes 2.385 3 7 1 12 VAL QG 3 yes 100.0 100.0 4.094 4.094 0.000 6 0 no 0.009 0 0 1 14 CYS QB 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 LEU QB 2 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.147 0 0 1 17 LEU QD 11 no 100.0 100.0 3.874 3.875 0.001 3 0 no 0.069 0 0 1 20 VAL QG 7 yes 100.0 100.0 11.373 11.378 0.005 4 0 no 0.104 0 0 1 21 VAL QG 16 yes 100.0 100.0 2.040 2.040 0.000 2 0 no 0.000 0 0 1 22 VAL QG 13 yes 100.0 100.0 1.914 1.914 0.000 3 2 no 0.000 0 0 1 23 GLY QA 4 yes 100.0 15.4 0.426 2.760 2.335 6 2 yes 0.587 0 10 1 24 LEU QB 15 no 100.0 91.7 0.003 0.003 0.000 2 0 no 0.095 0 0 1 24 LEU QD 10 no 50.0 10.2 0.532 5.209 4.678 3 0 yes 2.169 15 15 1 25 VAL QG 6 yes 100.0 100.0 6.206 6.207 0.001 4 0 no 0.052 0 0 1 27 TYR QB 1 no 100.0 99.8 0.106 0.107 0.000 8 0 no 0.026 0 0 1 30 PHE QB 22 no 100.0 100.0 0.017 0.017 0.000 1 0 no 0.211 0 0 1 31 LYS QB 21 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 34 ASN QB 5 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 37 LYS QB 14 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
Contact the webmaster for help, if required. Monday, May 13, 2024 5:49:50 AM GMT (wattos1)