NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
614808 | 5ua6 | 30217 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5ua6 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 30 _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 10 _Stereo_assign_list.Total_e_low_states 0.129 _Stereo_assign_list.Total_e_high_states 13.514 _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 GLY QA 24 no 40.0 100.0 0.005 0.005 0.000 6 0 no 0.000 0 0 1 2 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0 1 3 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 4 ASP QB 28 no 100.0 100.0 1.228 1.228 0.000 4 0 no 0.000 0 0 1 5 ILE QG 1 no 80.0 100.0 0.149 0.149 0.000 17 0 no 0.000 0 0 1 6 LEU QB 3 no 100.0 99.7 2.546 2.553 0.007 16 3 no 0.090 0 0 1 6 LEU QD 16 no 100.0 100.0 0.197 0.197 0.000 10 3 no 0.000 0 0 1 7 LYS QB 5 no 100.0 94.8 0.446 0.470 0.025 15 7 no 0.125 0 0 1 7 LYS QD 8 no 100.0 98.4 1.058 1.076 0.017 13 7 no 0.108 0 0 1 7 LYS QE 21 no 100.0 50.0 0.000 0.000 0.000 8 8 no 0.008 0 0 1 7 LYS QG 19 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0 1 8 GLY QA 20 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.067 0 0 1 11 LYS QB 23 no 60.0 93.4 0.038 0.040 0.003 7 1 no 0.071 0 0 1 11 LYS QD 26 no 100.0 100.0 2.342 2.343 0.000 6 3 no 0.051 0 0 1 11 LYS QE 27 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0 1 11 LYS QG 17 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0 1 12 ASP QB 2 no 10.0 70.7 0.045 0.064 0.019 16 0 no 0.143 0 0 1 13 ILE QG 22 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.002 0 0 1 15 GLY QA 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 16 HIS QB 14 no 100.0 99.9 2.040 2.042 0.002 10 0 no 0.057 0 0 1 17 LEU QB 4 no 100.0 99.2 1.528 1.540 0.012 15 2 no 0.117 0 0 1 17 LEU QD 25 no 100.0 100.0 0.055 0.055 0.000 6 2 no 0.013 0 0 1 19 SER QB 12 no 90.0 99.6 0.197 0.197 0.001 11 0 no 0.045 0 0 1 20 LYS QB 10 no 100.0 84.7 0.206 0.243 0.037 12 4 no 0.202 0 0 1 20 LYS QD 30 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 20 LYS QE 29 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 20 LYS QG 18 no 70.0 100.0 0.059 0.059 0.000 10 6 no 0.000 0 0 1 21 VAL QG 11 no 100.0 100.0 1.028 1.028 0.000 11 0 no 0.008 0 0 1 22 MET QB 7 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0 1 22 MET QG 6 no 70.0 97.8 0.220 0.225 0.005 14 8 no 0.100 0 0 stop_ save_
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