NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
429075 | 2in2 | 5659 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2in2 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 32 _Stereo_assign_list.Swap_count 4 _Stereo_assign_list.Swap_percentage 12.5 _Stereo_assign_list.Deassign_count 3 _Stereo_assign_list.Deassign_percentage 9.4 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 1.319 _Stereo_assign_list.Total_e_high_states 13.894 _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 5 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 PHE QB 4 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 10 LEU QB 10 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 18 ILE QG 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 22 LYS QB 22 no 60.0 68.6 0.000 0.000 0.000 3 0 no 0.024 0 0 1 29 GLY QA 3 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 30 ILE QG 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 37 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 PRO QB 21 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 46 ASP QB 6 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.044 0 0 1 48 LEU QB 26 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.028 0 0 1 54 ILE QG 15 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.036 0 0 1 59 LYS QB 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0 1 68 ILE QG 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 75 LEU QB 14 no 45.0 40.7 0.000 0.000 0.000 5 0 no 0.020 0 0 1 86 ILE QG 9 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 89 PHE QB 1 no 100.0 23.5 0.000 0.000 0.000 10 3 no 0.023 0 0 1 89 PHE QD 11 no 85.0 86.9 3.333 3.834 0.500 7 2 yes 1.891 3 5 1 89 PHE QE 24 no 85.0 89.0 1.209 1.358 0.149 2 0 yes 1.053 2 3 1 90 ILE QG 23 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.013 0 0 1 94 LEU QB 8 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.091 0 0 1 112 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 115 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 135 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 139 TYR QD 20 yes 85.0 66.7 1.002 1.501 0.500 3 0 yes 1.909 3 3 1 156 ILE QG 13 no 5.0 65.9 0.000 0.000 0.000 6 1 no 0.015 0 0 1 157 PHE QD 5 yes 100.0 100.0 4.482 4.482 0.000 8 0 no 0.005 0 0 1 159 ILE QG 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 169 PHE QD 19 yes 85.0 93.5 1.689 1.806 0.117 3 0 no 0.839 0 4 1 169 PHE QE 29 yes 90.0 94.4 0.860 0.911 0.051 1 0 no 0.908 0 1 1 177 TYR QB 7 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.031 0 0 1 178 PHE QB 2 no 5.0 100.0 0.000 0.000 0.000 9 0 no 0.000 0 0 stop_ save_
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