NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
428394 | 2i85 | 7220 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2i85 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 19 _Stereo_assign_list.Swap_count 2 _Stereo_assign_list.Swap_percentage 10.5 _Stereo_assign_list.Deassign_count 10 _Stereo_assign_list.Deassign_percentage 52.6 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 17.614 _Stereo_assign_list.Total_e_high_states 52.457 _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 5 VAL QG 14 no 30.0 14.3 0.115 0.807 0.692 7 1 yes 0.906 0 11 1 6 LEU QD 19 no 40.0 79.1 0.195 0.246 0.051 3 0 no 0.688 0 1 1 24 LEU QD 7 no 40.0 15.1 0.342 2.268 1.925 14 6 yes 1.826 8 12 1 25 VAL QG 16 yes 100.0 100.0 0.113 0.113 0.000 6 0 no 0.000 0 0 1 26 LEU QD 6 no 90.0 86.1 1.039 1.207 0.168 15 5 yes 1.199 1 1 1 34 LEU QD 12 no 70.0 41.1 2.297 5.583 3.287 9 2 yes 2.393 14 14 1 41 VAL QG 8 no 60.0 43.4 3.341 7.697 4.355 13 1 yes 2.245 28 31 1 46 VAL QG 17 no 70.0 34.2 0.128 0.373 0.245 6 1 no 0.823 0 6 1 54 VAL QG 1 no 100.0 93.2 5.075 5.447 0.372 26 6 no 0.762 0 4 1 57 VAL QG 9 no 40.0 24.6 0.273 1.110 0.837 12 0 yes 1.616 4 6 1 74 LEU QD 18 no 90.0 92.5 5.499 5.945 0.446 5 3 no 0.903 0 3 1 75 LEU QD 2 no 60.0 40.5 1.207 2.977 1.770 26 7 yes 2.163 9 24 1 97 LEU QD 13 no 80.0 19.5 0.031 0.158 0.127 7 1 no 0.680 0 4 1 100 LEU QD 4 no 90.0 59.0 0.953 1.616 0.663 15 0 yes 1.525 4 4 1 118 LEU QD 5 no 10.0 0.7 0.000 0.063 0.063 15 4 no 0.539 0 1 1 121 LEU QD 11 yes 90.0 88.1 0.478 0.543 0.064 12 3 no 0.796 0 1 1 128 VAL QG 3 no 90.0 88.9 3.368 3.787 0.419 19 3 yes 1.594 1 3 1 137 LEU QD 10 no 80.0 82.9 10.351 12.480 2.129 12 3 yes 2.029 6 10 1 140 VAL QG 15 no 30.0 99.4 0.039 0.040 0.000 6 0 no 0.048 0 0 stop_ save_
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