NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
614741 | 5u9s | 30213 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5u9s save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 35 _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 0.522 _Stereo_assign_list.Total_e_high_states 8.220 _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 2 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.020 0 0 1 3 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.026 0 0 1 4 ASP QB 11 no 100.0 100.0 0.246 0.246 0.000 12 0 no 0.000 0 0 1 5 ILE QG 2 no 40.0 100.0 0.007 0.007 0.000 20 0 no 0.000 0 0 1 6 LEU QB 13 no 100.0 99.6 0.645 0.648 0.003 12 4 no 0.071 0 0 1 6 LEU QD 14 no 10.0 100.0 0.001 0.001 0.000 11 4 no 0.000 0 0 1 7 LYS QB 8 no 80.0 8.5 0.003 0.041 0.037 16 3 no 0.213 0 0 1 7 LYS QD 22 no 100.0 100.0 0.355 0.355 0.000 10 6 no 0.018 0 0 1 7 LYS QE 28 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0 1 7 LYS QG 15 no 100.0 94.7 0.194 0.205 0.011 11 7 no 0.127 0 0 1 8 GLY QA 25 no 90.0 100.0 0.005 0.005 0.000 8 0 no 0.000 0 0 1 11 LYS QB 6 no 100.0 94.7 1.557 1.645 0.088 17 10 no 0.175 0 0 1 11 LYS QD 16 no 100.0 96.2 1.656 1.721 0.065 11 9 no 0.195 0 0 1 11 LYS QE 29 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.022 0 0 1 11 LYS QG 27 no 100.0 78.8 0.031 0.039 0.008 6 4 no 0.195 0 0 1 12 ASP QB 7 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0 1 13 ILE QG 5 no 70.0 76.4 0.752 0.984 0.232 17 0 no 0.766 0 3 1 15 GLY QA 24 no 100.0 99.9 0.004 0.004 0.000 8 0 no 0.005 0 0 1 16 HIS QB 18 no 100.0 100.0 0.796 0.796 0.000 10 0 no 0.000 0 0 1 17 LEU QB 12 no 40.0 89.5 0.200 0.224 0.024 12 1 no 0.191 0 0 1 17 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0 1 19 SER QB 17 no 100.0 99.9 0.461 0.461 0.000 10 0 no 0.015 0 0 1 20 LYS QB 10 no 100.0 97.9 0.285 0.291 0.006 12 0 no 0.081 0 0 1 20 LYS QD 33 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.025 0 0 1 20 LYS QE 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 LYS QG 31 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.100 0 0 1 21 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 22 MET QB 1 no 100.0 96.9 0.369 0.381 0.012 21 8 no 0.111 0 0 1 22 MET QG 4 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0 1 23 ASN QB 3 no 100.0 100.0 0.036 0.036 0.000 18 4 no 0.198 0 0 1 23 ASN QD 32 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 24 LYS QB 26 no 90.0 100.0 0.042 0.042 0.000 7 1 no 0.000 0 0 1 24 LYS QG 35 no 90.0 100.0 0.043 0.043 0.000 2 1 no 0.000 0 0 1 25 LEU QB 23 no 100.0 2.3 0.001 0.031 0.031 8 0 no 0.176 0 0 1 25 LEU QD 30 no 10.0 100.0 0.009 0.009 0.000 4 0 no 0.000 0 0 stop_ save_
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