NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
454515 | 2yux | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yux save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 20 _Stereo_assign_list.Swap_count 6 _Stereo_assign_list.Swap_percentage 30.0 _Stereo_assign_list.Deassign_count 4 _Stereo_assign_list.Deassign_percentage 20.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 9.397 _Stereo_assign_list.Total_e_high_states 98.144 _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 19 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 22 GLN QE 15 yes 100.0 98.1 0.121 0.123 0.002 4 2 no 0.086 0 0 1 24 VAL QG 1 no 100.0 100.0 13.901 13.901 0.000 21 6 no 0.053 0 0 1 29 VAL QG 7 no 100.0 99.9 3.016 3.018 0.002 12 1 no 0.076 0 0 1 31 GLY QA 14 yes 95.0 99.5 1.288 1.295 0.007 5 2 no 0.373 0 0 1 33 ASN QD 8 no 85.0 10.3 0.131 1.273 1.142 11 3 no 0.189 0 0 1 34 VAL QG 5 no 100.0 99.9 5.677 5.681 0.004 15 2 no 0.076 0 0 1 36 LEU QD 4 no 100.0 100.0 19.371 19.374 0.002 16 3 no 0.203 0 0 1 46 ASN QD 9 yes 90.0 89.7 1.502 1.675 0.173 10 2 yes 1.153 1 4 1 51 GLY QA 16 yes 100.0 100.0 0.155 0.155 0.000 3 0 no 0.000 0 0 1 55 GLN QE 13 no 95.0 34.1 0.000 0.000 0.000 5 0 no 0.067 0 0 1 67 VAL QG 11 no 100.0 100.0 6.664 6.664 0.000 8 0 no 0.020 0 0 1 81 LEU QD 2 no 100.0 100.0 12.853 12.853 0.000 20 2 no 0.025 0 0 1 82 VAL QG 10 no 55.0 39.3 2.122 5.400 3.278 9 2 yes 2.033 31 61 1 85 ASN QD 18 no 90.0 39.7 0.802 2.022 1.220 3 2 no 0.174 0 0 1 91 VAL QG 3 no 100.0 100.0 13.573 13.573 0.000 20 7 no 0.024 0 0 1 98 GLY QA 17 yes 95.0 52.1 0.748 1.434 0.687 3 1 no 0.213 0 0 1 99 LEU QD 6 yes 75.0 60.1 3.845 6.403 2.558 15 6 yes 1.798 12 29 1 111 VAL QG 12 no 75.0 90.3 2.967 3.284 0.317 5 0 yes 1.264 2 9 1 116 GLY QA 20 no 25.0 77.6 0.012 0.015 0.003 1 0 no 0.258 0 0 stop_ save_
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