NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
513755 | 2laz | 17541 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2laz 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 24 _Stereo_assign_list.Total_e_low_states 0.007 _Stereo_assign_list.Total_e_high_states 16.270 _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 LEU QB 7 no 95.8 72.5 0.000 0.000 0.000 11 5 no 0.023 0 0 1 2 LEU QD 3 no 70.8 99.4 0.022 0.022 0.000 15 8 no 0.022 0 0 1 3 PRO QB 22 no 100.0 100.0 0.289 0.289 0.000 5 1 no 0.012 0 0 1 3 PRO QD 2 no 100.0 100.0 1.024 1.024 0.000 16 10 no 0.022 0 0 1 3 PRO QG 26 no 100.0 100.0 0.268 0.268 0.000 4 0 no 0.000 0 0 1 4 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 GLU QG 41 no 41.7 98.4 0.005 0.005 0.000 2 0 no 0.025 0 0 1 5 GLY QA 34 no 95.8 100.0 1.206 1.206 0.000 3 0 no 0.016 0 0 1 6 TYR QB 5 no 100.0 100.0 0.310 0.310 0.000 12 6 no 0.015 0 0 1 7 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 GLU QG 24 no 12.5 98.6 0.001 0.001 0.000 5 4 no 0.015 0 0 1 8 GLN QB 33 no 100.0 100.0 0.786 0.786 0.000 3 0 no 0.013 0 0 1 8 GLN QE 19 no 58.3 100.0 0.129 0.129 0.000 6 3 no 0.007 0 0 1 8 GLN QG 32 no 100.0 100.0 1.205 1.205 0.000 3 0 no 0.018 0 0 1 9 ARG QB 21 no 16.7 96.2 0.000 0.000 0.000 5 0 no 0.007 0 0 1 9 ARG QD 14 no 45.8 99.9 0.169 0.169 0.000 7 3 no 0.023 0 0 1 9 ARG QG 17 no 95.8 99.9 0.481 0.481 0.001 6 0 no 0.040 0 0 1 12 VAL QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 GLN QB 31 no 29.2 100.0 0.200 0.200 0.000 3 0 no 0.010 0 0 1 13 GLN QG 30 no 16.7 99.9 0.199 0.199 0.000 3 0 no 0.020 0 0 1 14 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 GLN QB 12 no 100.0 100.0 1.139 1.139 0.000 9 0 no 0.023 0 0 1 15 GLN QE 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 15 GLN QG 20 no 87.5 99.1 0.066 0.067 0.001 5 0 no 0.036 0 0 1 16 VAL QG 4 no 100.0 100.0 0.675 0.675 0.000 13 3 no 0.016 0 0 1 17 TYR QB 16 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.010 0 0 1 18 PHE QB 18 no 100.0 99.9 0.351 0.351 0.000 6 1 no 0.030 0 0 1 19 LEU QB 13 no 95.8 100.0 0.661 0.661 0.000 8 0 no 0.011 0 0 1 19 LEU QD 1 no 95.8 100.0 0.395 0.396 0.000 20 11 no 0.017 0 0 1 20 HIS QB 6 no 95.8 98.6 0.012 0.012 0.000 11 2 no 0.021 0 0 1 22 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 22 GLN QG 15 no 25.0 82.4 0.000 0.000 0.000 6 0 no 0.018 0 0 1 24 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 25 VAL QG 9 no 100.0 99.8 0.488 0.488 0.001 10 3 no 0.035 0 0 1 26 SER QB 11 no 12.5 96.5 0.001 0.001 0.000 10 4 no 0.017 0 0 1 28 TRP QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 29 HIS QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 30 ASP QB 10 no 87.5 100.0 0.101 0.101 0.000 10 4 no 0.011 0 0 1 31 PRO QB 23 no 100.0 100.0 0.605 0.605 0.000 5 3 no 0.011 0 0 1 31 PRO QD 8 no 62.5 99.9 0.033 0.033 0.000 10 3 no 0.014 0 0 1 31 PRO QG 27 no 33.3 100.0 0.018 0.018 0.000 3 0 no 0.000 0 0 1 32 ARG QB 25 no 100.0 100.0 4.197 4.199 0.002 4 0 no 0.052 0 0 1 32 ARG QG 43 no 100.0 100.0 0.611 0.612 0.000 2 1 no 0.023 0 0 1 33 ILE QG 35 no 100.0 99.9 0.616 0.617 0.001 3 1 no 0.032 0 0 stop_ save_
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