NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
559789 | 2lzr | 18770 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lzr save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 22 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 4.5 _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 0.572 _Stereo_assign_list.Total_e_high_states 56.064 _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 6 ILE QG 16 no 100.0 100.0 0.007 0.007 0.000 4 0 no 0.103 0 0 1 9 LEU QD 8 no 100.0 99.7 4.768 4.784 0.017 11 0 no 0.188 0 0 1 10 LEU QD 10 no 100.0 99.2 5.073 5.115 0.042 7 0 no 0.235 0 0 1 11 ILE QG 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 ILE QG 19 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.154 0 0 1 14 VAL QG 5 no 100.0 99.9 7.861 7.865 0.004 19 1 no 0.096 0 0 1 15 ILE QG 9 yes 100.0 100.0 0.270 0.270 0.000 8 4 no 0.000 0 0 1 16 VAL QG 1 no 100.0 99.4 5.100 5.133 0.033 27 1 no 0.208 0 0 1 17 VAL QG 4 no 100.0 98.9 7.469 7.550 0.081 26 7 no 0.279 0 0 1 18 LEU QD 6 no 100.0 98.6 3.085 3.129 0.044 15 2 no 0.213 0 0 1 19 LEU QD 3 no 100.0 98.7 9.216 9.336 0.121 26 6 no 0.213 0 0 1 20 PHE QB 15 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.028 0 0 1 21 GLY QA 21 no 100.0 0.0 0.000 0.005 0.005 2 2 no 0.123 0 0 1 22 PRO QD 22 no 100.0 100.0 0.036 0.036 0.000 1 0 no 0.217 0 0 1 25 LEU QD 2 no 100.0 98.9 5.635 5.699 0.064 26 6 no 0.208 0 0 1 26 GLY QA 14 no 100.0 93.2 0.009 0.009 0.001 4 0 no 0.113 0 0 1 28 ILE QG 18 no 100.0 100.0 0.257 0.257 0.000 2 0 no 0.000 0 0 1 29 GLY QA 12 no 100.0 93.8 0.073 0.078 0.005 5 2 no 0.097 0 0 1 32 LEU QD 7 no 100.0 99.9 6.179 6.184 0.005 12 1 no 0.097 0 0 1 33 GLY QA 13 no 90.0 95.1 0.012 0.013 0.001 4 0 no 0.156 0 0 1 36 ILE QG 11 no 100.0 73.5 0.207 0.281 0.075 6 0 no 0.257 0 0 1 38 GLY QA 17 no 100.0 80.4 0.235 0.292 0.057 3 0 no 0.296 0 0 stop_ save_
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