NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
470879 | 1ap8 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ap8 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 25 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 4.0 _Stereo_assign_list.Deassign_count 2 _Stereo_assign_list.Deassign_percentage 8.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 1.245 _Stereo_assign_list.Total_e_high_states 15.119 _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 39 LEU QD 4 no 60.0 36.9 0.164 0.444 0.281 16 0 yes 0.858 0 10 1 45 LEU QD 15 no 100.0 100.0 0.647 0.647 0.000 11 0 no 0.000 0 0 1 61 LEU QD 1 no 80.0 1.0 0.001 0.057 0.056 33 0 no 0.659 0 3 1 62 LEU QD 7 no 5.0 99.9 0.040 0.040 0.000 14 0 no 0.024 0 0 1 65 VAL QG 6 no 75.0 100.0 0.041 0.041 0.000 15 0 no 0.000 0 0 1 71 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 87 LEU QD 11 no 25.0 57.3 0.001 0.002 0.001 13 0 no 0.071 0 0 1 89 LEU QD 10 no 35.0 70.1 0.251 0.358 0.107 13 0 no 0.794 0 4 1 95 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0 1 96 PHE QD 25 no 10.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0 1 100 VAL QG 3 no 100.0 98.2 0.658 0.670 0.012 25 0 no 0.118 0 0 1 129 LEU QD 21 no 90.0 75.5 2.420 3.203 0.783 5 0 yes 1.082 2 20 1 131 LEU QD 13 no 100.0 100.0 1.411 1.411 0.000 11 0 no 0.000 0 0 1 135 LEU QD 18 yes 100.0 99.4 0.448 0.451 0.003 8 0 no 0.112 0 0 1 137 VAL QG 17 no 95.0 100.0 0.897 0.897 0.000 8 0 no 0.000 0 0 1 152 VAL QG 19 no 100.0 100.0 0.719 0.719 0.000 7 0 no 0.000 0 0 1 153 VAL QG 12 no 90.0 100.0 0.001 0.001 0.000 11 0 no 0.000 0 0 1 154 LEU QD 9 no 100.0 100.0 0.836 0.836 0.000 13 0 no 0.000 0 0 1 165 LEU QD 20 no 35.0 100.0 0.130 0.130 0.000 6 0 no 0.000 0 0 1 175 LEU QD 2 no 10.0 99.2 0.024 0.024 0.000 26 0 no 0.043 0 0 1 176 LEU QD 8 no 100.0 100.0 3.782 3.784 0.002 13 0 no 0.041 0 0 1 185 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 186 LEU QD 5 no 100.0 97.6 0.001 0.001 0.000 15 0 no 0.113 0 0 1 188 LEU QD 16 no 10.0 4.3 0.000 0.000 0.000 10 0 no 0.037 0 0 1 213 LEU QD 22 no 100.0 100.0 1.400 1.400 0.000 4 0 no 0.000 0 0 stop_ save_
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