NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
586582 | 2mmm | 19859 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mmm save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 44 _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 0.197 _Stereo_assign_list.Total_e_high_states 3.330 _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 44 no 100.0 100.0 0.005 0.005 0.000 1 0 no 0.276 0 0 1 2 GLY QA 8 no 100.0 100.0 0.000 0.000 0.000 7 2 no 0.022 0 0 1 3 LEU QB 35 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.126 0 0 1 3 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 5 LYS QB 37 no 0.0 0.0 0.000 0.000 0.000 2 2 no 0.022 0 0 1 6 LEU QB 43 no 100.0 100.0 0.662 0.662 0.000 1 0 no 0.016 0 0 1 6 LEU QD 15 no 45.0 100.0 0.026 0.026 0.000 5 0 no 0.000 0 0 1 7 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 9 LYS QB 23 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0 1 9 LYS QD 42 no 75.0 100.0 0.443 0.443 0.000 1 0 no 0.040 0 0 1 9 LYS QG 22 no 0.0 0.0 0.000 0.027 0.027 4 0 no 0.210 0 0 1 10 LEU QB 21 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.094 0 0 1 10 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 11 GLU QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0 1 11 GLU QG 41 no 95.0 100.0 0.585 0.585 0.000 1 0 no 0.006 0 0 1 12 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0 1 14 GLY QA 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0 1 15 LYS QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 15 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 ARG QD 4 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.032 0 0 1 17 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0 1 18 PHE QB 3 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.045 0 0 1 19 LYS QB 31 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.126 0 0 1 19 LYS QG 30 no 100.0 0.0 0.000 0.021 0.021 2 0 no 0.292 0 0 1 21 SER QB 40 no 75.0 100.0 0.438 0.438 0.000 1 0 no 0.011 0 0 1 22 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 GLU QG 6 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.210 0 0 1 25 LEU QB 5 no 95.0 0.0 0.000 0.004 0.004 10 6 no 0.149 0 0 1 25 LEU QD 36 no 85.0 100.0 0.003 0.003 0.000 2 2 no 0.000 0 0 1 26 PRO QD 1 no 100.0 0.1 0.000 0.089 0.089 19 6 no 0.294 0 0 1 26 PRO QG 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 27 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 28 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 29 VAL QG 7 no 100.0 100.0 0.396 0.396 0.000 8 2 no 0.000 0 0 1 30 GLY QA 10 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.136 0 0 1 31 ILE QG 39 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.007 0 0 1 32 LYS QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0 1 32 LYS QE 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0 1 32 LYS QG 38 no 100.0 100.0 0.575 0.575 0.000 1 0 no 0.002 0 0 1 34 ILE QG 9 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0 1 35 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 LYS QG 25 no 100.0 0.0 0.000 0.025 0.025 2 0 no 0.439 0 0 stop_ save_
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