NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
524158 | 2ldi | 17668 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ldi save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 16 _Stereo_assign_list.Swap_count 2 _Stereo_assign_list.Swap_percentage 12.5 _Stereo_assign_list.Deassign_count 13 _Stereo_assign_list.Deassign_percentage 81.3 _Stereo_assign_list.Model_count 30 _Stereo_assign_list.Total_e_low_states 27.348 _Stereo_assign_list.Total_e_high_states 72.986 _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 2 LEU QD 7 no 73.3 43.3 1.913 4.415 2.501 15 1 yes 2.509 21 44 1 9 VAL QG 10 no 60.0 64.0 3.799 5.937 2.138 12 1 yes 3.344 41 87 1 11 GLY QA 16 no 43.3 21.6 0.033 0.153 0.120 1 0 no 0.862 0 3 1 25 LEU QD 8 no 83.3 55.8 6.244 11.197 4.953 14 3 yes 4.158 25 41 1 28 LEU QD 4 no 83.3 81.1 1.053 1.298 0.245 16 1 yes 1.245 1 5 1 30 GLY QA 14 no 86.7 26.1 0.010 0.037 0.027 6 5 no 0.641 0 2 1 31 VAL QG 2 no 70.0 21.7 1.208 5.570 4.362 17 2 yes 3.729 39 77 1 36 VAL QG 6 no 60.0 61.5 1.879 3.057 1.178 16 2 yes 2.651 8 24 1 38 VAL QG 9 yes 93.3 45.4 3.485 7.675 4.190 13 4 yes 3.393 44 78 1 41 GLY QA 13 no 100.0 51.0 2.923 5.726 2.803 6 3 yes 1.154 1 31 1 43 LEU QD 3 no 100.0 96.0 3.740 3.897 0.157 17 5 yes 1.027 1 2 1 45 VAL QG 1 yes 100.0 94.1 12.354 13.132 0.778 22 4 yes 1.052 1 39 1 52 VAL QG 5 no 100.0 74.7 5.436 7.272 1.837 16 2 yes 1.828 23 59 1 64 LEU QD 11 no 53.3 35.1 0.746 2.123 1.377 10 0 yes 2.444 22 31 1 65 GLY QA 15 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 68 LEU QD 12 no 70.0 54.4 0.815 1.498 0.683 9 1 yes 1.868 5 12 stop_ save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 2:48:54 PM GMT (wattos1)