NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
468706 | 1a6x | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1a6x save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 24 _Stereo_assign_list.Swap_count 4 _Stereo_assign_list.Swap_percentage 16.7 _Stereo_assign_list.Deassign_count 2 _Stereo_assign_list.Deassign_percentage 8.3 _Stereo_assign_list.Model_count 49 _Stereo_assign_list.Total_e_low_states 7.924 _Stereo_assign_list.Total_e_high_states 185.553 _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 11 GLY QA 16 no 95.9 100.0 0.932 0.932 0.000 3 0 no 0.005 0 0 1 14 VAL QG 22 no 98.0 100.0 0.091 0.091 0.000 2 0 no 0.000 0 0 1 19 VAL QG 4 no 100.0 99.6 3.450 3.464 0.013 7 1 no 0.510 0 1 1 22 PHE QD 5 no 100.0 100.0 39.300 39.301 0.000 7 3 no 0.037 0 0 1 22 PHE QE 11 no 100.0 100.0 46.134 46.135 0.001 5 2 no 0.083 0 0 1 23 TYR QD 9 yes 100.0 100.0 20.889 20.889 0.000 5 1 no 0.038 0 0 1 23 TYR QE 8 yes 100.0 100.0 18.333 18.333 0.000 5 1 no 0.001 0 0 1 33 PHE QD 7 yes 100.0 100.0 12.682 12.682 0.000 5 0 no 0.009 0 0 1 33 PHE QE 14 yes 100.0 100.0 5.256 5.256 0.000 4 2 no 0.007 0 0 1 36 VAL QG 18 no 100.0 100.0 0.200 0.200 0.000 3 1 no 0.000 0 0 1 37 GLY QA 20 no 100.0 100.0 0.274 0.274 0.000 3 2 no 0.003 0 0 1 38 GLN QE 24 no 71.4 82.2 0.395 0.481 0.086 1 0 no 0.901 0 5 1 40 VAL QG 2 no 100.0 100.0 3.148 3.148 0.000 8 2 no 0.000 0 0 1 43 GLY QA 23 no 100.0 91.5 2.515 2.749 0.235 2 1 yes 1.813 2 11 1 49 VAL QG 1 no 100.0 100.0 2.227 2.227 0.000 9 0 no 0.000 0 0 1 64 GLY QA 6 no 93.9 100.0 0.218 0.218 0.000 5 0 no 0.021 0 0 1 66 VAL QG 13 no 100.0 100.0 3.616 3.616 0.000 4 1 no 0.000 0 0 1 70 LEU QD 12 no 100.0 100.0 0.900 0.900 0.000 4 0 no 0.000 0 0 1 71 VAL QG 3 no 100.0 100.0 1.046 1.046 0.000 8 3 no 0.000 0 0 1 74 GLY QA 17 no 100.0 100.0 0.624 0.624 0.000 3 1 no 0.013 0 0 1 75 GLN QE 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0 1 79 PHE QD 10 no 73.5 65.8 14.587 22.176 7.589 5 2 yes 4.235 39 40 1 83 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0 1 84 VAL QG 15 no 100.0 100.0 0.811 0.811 0.000 3 0 no 0.000 0 0 stop_ save_
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