NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
532057 | 2lfj | 17762 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lfj save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 37 _Stereo_assign_list.Swap_count 2 _Stereo_assign_list.Swap_percentage 5.4 _Stereo_assign_list.Deassign_count 6 _Stereo_assign_list.Deassign_percentage 16.2 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 7.488 _Stereo_assign_list.Total_e_high_states 67.334 _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 8 PHE QD 26 no 90.0 100.0 0.556 0.556 0.000 4 1 no 0.000 0 0 1 8 PHE QE 23 no 70.0 100.0 0.316 0.316 0.000 5 1 no 0.000 0 0 1 17 ASN QD 35 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 24 ASN QD 34 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 25 TYR QD 18 no 60.0 68.5 0.388 0.566 0.178 7 2 yes 1.181 2 7 1 25 TYR QE 27 yes 100.0 95.8 4.077 4.256 0.179 3 1 no 0.000 0 0 1 27 ASN QD 17 yes 100.0 100.0 0.125 0.125 0.000 7 2 no 0.000 0 0 1 28 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0 1 37 GLN QE 33 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 43 VAL QG 10 no 80.0 100.0 0.286 0.286 0.000 11 4 no 0.000 0 0 1 44 ASN QD 32 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 46 PHE QD 21 no 100.0 100.0 2.121 2.121 0.000 6 1 no 0.000 0 0 1 46 PHE QE 37 no 40.0 100.0 0.078 0.078 0.000 1 1 no 0.000 0 0 1 47 VAL QG 4 no 40.0 100.0 0.006 0.006 0.000 16 1 no 0.000 0 0 1 51 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0 1 54 VAL QG 6 no 60.0 100.0 0.232 0.232 0.000 16 3 no 0.000 0 0 1 57 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 17 2 no 0.000 0 0 1 60 GLN QE 31 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 63 VAL QG 2 no 90.0 100.0 0.309 0.309 0.000 22 4 no 0.000 0 0 1 69 GLN QE 30 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 71 ASN QD 29 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 73 TYR QD 9 no 100.0 100.0 2.247 2.247 0.000 11 3 no 0.000 0 0 1 73 TYR QE 16 no 100.0 100.0 8.232 8.232 0.000 7 2 no 0.000 0 0 1 74 GLN QE 19 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0 1 92 TYR QD 14 no 30.0 60.9 1.245 2.046 0.801 7 1 yes 2.623 5 6 1 92 TYR QE 28 no 50.0 62.9 1.177 1.872 0.694 2 0 yes 2.539 5 6 1 94 ASN QD 25 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0 1 97 TYR QD 13 no 90.0 93.5 5.058 5.409 0.351 7 1 yes 1.298 2 2 1 97 TYR QE 20 no 90.0 89.7 24.265 27.056 2.791 6 1 yes 3.683 4 4 1 101 GLN QE 36 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 102 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0 1 108 VAL QG 1 no 100.0 100.0 0.565 0.565 0.000 23 6 no 0.000 0 0 1 116 VAL QG 8 no 30.0 100.0 0.021 0.021 0.000 11 2 no 0.000 0 0 1 118 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 16 3 no 0.000 0 0 1 120 PHE QD 24 no 100.0 100.0 0.008 0.008 0.000 5 2 no 0.278 0 0 1 120 PHE QE 11 no 80.0 77.4 8.535 11.028 2.493 9 1 yes 2.775 6 8 1 124 VAL QG 15 no 30.0 100.0 0.001 0.001 0.000 7 2 no 0.000 0 0 stop_ save_
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