NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
381093 | 1iv6 | 5317 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1iv6 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 34 _Stereo_assign_list.Swap_count 7 _Stereo_assign_list.Swap_percentage 20.6 _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 0.016 _Stereo_assign_list.Total_e_high_states 48.718 _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 DG Q2 34 no 100.0 100.0 2.229 2.230 0.001 1 0 no 0.034 0 0 1 4 DA Q6 33 no 100.0 100.0 1.830 1.830 0.000 1 0 no 0.000 0 0 1 5 DG Q2 32 no 100.0 99.9 2.105 2.106 0.001 1 0 no 0.054 0 0 1 6 DG Q2 31 no 100.0 99.9 2.211 2.212 0.001 1 0 no 0.053 0 0 1 7 DG Q2 30 no 100.0 99.9 2.019 2.021 0.001 1 0 no 0.051 0 0 1 10 DA Q6 29 no 100.0 100.0 2.519 2.519 0.000 1 0 no 0.000 0 0 1 11 DG Q2 28 no 100.0 99.9 2.028 2.029 0.002 1 0 no 0.060 0 0 1 12 DG Q2 27 no 100.0 99.9 1.956 1.958 0.002 1 0 no 0.051 0 0 1 13 DG Q2 26 no 100.0 100.0 2.145 2.146 0.001 1 0 no 0.047 0 0 2 1 DC Q4 25 yes 100.0 100.0 2.389 2.389 0.000 1 0 no 0.006 0 0 2 2 DC Q4 24 yes 100.0 100.0 2.114 2.114 0.000 1 0 no 0.000 0 0 2 3 DC Q4 23 yes 100.0 100.0 2.327 2.327 0.000 1 0 no 0.000 0 0 2 5 DA Q6 22 no 100.0 100.0 2.745 2.745 0.000 1 0 no 0.039 0 0 2 6 DA Q6 21 no 100.0 100.0 2.758 2.759 0.000 1 0 no 0.034 0 0 2 7 DC Q4 20 yes 100.0 100.0 2.263 2.263 0.000 1 0 no 0.015 0 0 2 8 DC Q4 19 yes 100.0 100.0 2.410 2.410 0.000 1 0 no 0.006 0 0 2 9 DC Q4 18 yes 100.0 100.0 2.320 2.320 0.000 1 0 no 0.003 0 0 2 11 DA Q6 17 no 100.0 100.0 2.558 2.558 0.000 1 0 no 0.030 0 0 2 12 DA Q6 16 no 100.0 100.0 2.444 2.444 0.000 1 0 no 0.025 0 0 2 13 DC Q4 15 yes 100.0 100.0 2.538 2.538 0.000 1 0 no 0.000 0 0 3 14 TRP QB 7 no 100.0 80.3 0.005 0.007 0.001 10 0 no 0.072 0 0 3 18 GLU QB 6 no 100.0 100.0 0.618 0.618 0.000 10 0 no 0.000 0 0 3 19 ASP QB 12 no 85.0 98.8 0.293 0.297 0.003 6 0 no 0.254 0 0 3 22 LEU QB 5 no 100.0 100.0 0.704 0.704 0.000 11 0 no 0.000 0 0 3 22 LEU QD 2 no 90.0 100.0 0.320 0.320 0.000 35 8 no 0.000 0 0 3 25 GLY QA 4 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0 3 26 VAL QG 3 no 100.0 100.0 0.007 0.007 0.000 33 2 no 0.186 0 0 3 34 TRP QB 13 no 100.0 100.0 0.004 0.004 0.000 6 2 no 0.000 0 0 3 43 PHE QB 9 no 100.0 99.8 0.074 0.074 0.000 8 0 no 0.036 0 0 3 46 ARG QB 14 no 100.0 100.0 0.755 0.755 0.000 4 0 no 0.000 0 0 3 49 VAL QG 8 no 100.0 100.0 0.005 0.005 0.000 9 0 no 0.290 0 0 3 51 LEU QB 11 no 100.0 100.0 0.004 0.004 0.000 6 0 no 0.000 0 0 3 51 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 36 6 no 0.000 0 0 3 54 ARG QB 10 no 50.0 100.0 0.005 0.005 0.000 8 2 no 0.000 0 0 stop_ save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 10:35:04 PM GMT (wattos1)