NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
595127 | 2mxb | 25396 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mxb save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 40 _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 0.234 _Stereo_assign_list.Total_e_high_states 9.984 _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 MET QB 40 no 55.0 100.0 0.407 0.407 0.000 1 0 no 0.000 0 0 1 2 SER QB 26 no 85.0 99.4 0.114 0.115 0.001 2 0 no 0.075 0 0 1 6 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 7 LEU QB 25 no 75.0 82.0 0.040 0.048 0.009 2 0 no 0.225 0 0 1 7 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 8 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 8 LEU QD 1 no 25.0 56.6 0.008 0.013 0.006 6 0 no 0.157 0 0 1 11 SER QB 24 no 85.0 99.8 0.200 0.201 0.000 2 0 no 0.098 0 0 1 12 ASP QB 5 no 35.0 92.5 0.024 0.026 0.002 4 0 no 0.145 0 0 1 13 LEU QD 23 no 20.0 100.0 0.018 0.018 0.000 2 0 no 0.000 0 0 1 14 ASP QB 22 no 90.0 23.0 0.001 0.002 0.002 2 0 no 0.129 0 0 1 16 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 18 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 18 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.038 0 0 1 20 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 LEU QD 34 no 15.0 76.0 0.008 0.011 0.003 1 0 no 0.156 0 0 1 22 LEU QB 20 no 10.0 99.0 0.004 0.004 0.000 2 0 no 0.026 0 0 1 22 LEU QD 33 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.126 0 0 1 24 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 LEU QD 18 no 100.0 99.3 3.231 3.253 0.022 2 0 no 0.225 0 0 1 25 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 26 LEU QB 7 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.060 0 0 1 26 LEU QD 17 no 100.0 83.2 0.004 0.004 0.001 2 0 no 0.123 0 0 1 30 LEU QB 16 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.188 0 0 1 30 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 31 LEU QB 4 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 31 LEU QD 2 no 100.0 97.0 0.869 0.896 0.026 5 0 no 0.237 0 0 1 33 VAL QG 6 no 100.0 100.0 1.718 1.718 0.000 3 0 no 0.000 0 0 1 34 LEU QB 3 no 100.0 81.2 0.697 0.858 0.161 4 0 no 0.549 0 1 1 34 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 36 LEU QB 14 no 30.0 100.0 0.015 0.015 0.000 2 0 no 0.000 0 0 1 36 LEU QD 30 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.077 0 0 1 37 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 40 ARG QG 28 no 30.0 97.0 0.004 0.004 0.000 1 0 no 0.045 0 0 1 43 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 LEU QD 12 no 95.0 100.0 2.380 2.380 0.001 2 0 no 0.126 0 0 1 44 GLN QB 11 no 95.0 92.9 0.001 0.001 0.000 2 0 no 0.084 0 0 1 45 GLN QB 10 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.072 0 0 1 46 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 48 TRP QB 9 no 35.0 95.2 0.005 0.006 0.000 2 0 no 0.073 0 0 stop_ save_
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