NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
369463 | 1bce | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bce save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 26 _Stereo_assign_list.Swap_count 21 _Stereo_assign_list.Swap_percentage 80.8 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 3.8 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 1.356 _Stereo_assign_list.Total_e_high_states 47.968 _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 1 DA Q2' 8 yes 100.0 99.7 3.028 3.037 0.009 9 0 no 0.077 0 0 1 2 DA Q2' 2 yes 100.0 100.0 4.914 4.917 0.002 11 0 no 0.060 0 0 1 2 DA Q6 9 no 100.0 100.0 0.560 0.560 0.000 9 6 no 0.012 0 0 1 3 DG Q2' 4 yes 100.0 99.5 3.366 3.384 0.018 10 0 no 0.139 0 0 1 3 DG Q5' 25 yes 100.0 18.6 0.218 1.171 0.953 2 0 yes 1.607 4 5 1 4 DG Q2' 7 yes 100.0 99.8 3.333 3.339 0.006 9 0 no 0.092 0 0 1 5 DA Q2' 16 no 100.0 98.1 0.023 0.023 0.000 5 0 no 0.038 0 0 1 5 DA Q6 17 no 100.0 100.0 0.726 0.726 0.000 5 2 no 0.000 0 0 1 6 DA Q2' 24 yes 100.0 99.9 1.974 1.976 0.002 2 0 no 0.058 0 0 1 6 DA Q6 23 no 100.0 100.0 0.163 0.163 0.000 2 0 no 0.000 0 0 2 1 DT Q2' 15 yes 100.0 99.9 3.814 3.818 0.004 5 0 no 0.075 0 0 2 2 DT Q2' 11 yes 100.0 100.0 1.440 1.440 0.000 7 0 no 0.014 0 0 2 3 DC Q2' 10 yes 100.0 100.0 1.547 1.547 0.000 8 0 no 0.000 0 0 2 3 DC Q4 6 yes 100.0 100.0 1.403 1.404 0.001 10 8 no 0.038 0 0 2 4 DC Q2' 14 yes 100.0 100.0 2.654 2.655 0.001 6 0 no 0.023 0 0 2 4 DC Q4 3 yes 100.0 96.7 2.463 2.546 0.083 11 8 no 0.488 0 0 2 5 DT Q2' 12 yes 100.0 98.9 2.523 2.550 0.028 7 1 no 0.122 0 0 2 6 DT Q2' 19 yes 100.0 100.0 1.784 1.784 0.001 4 1 no 0.036 0 0 3 1 DT Q2' 22 yes 100.0 99.9 2.198 2.201 0.002 2 0 no 0.062 0 0 3 2 DT Q2' 21 yes 100.0 100.0 0.408 0.408 0.000 2 0 no 0.000 0 0 3 3 DC Q2' 13 yes 100.0 99.9 3.282 3.285 0.004 6 0 no 0.089 0 0 3 3 DC Q4 1 no 80.0 48.6 0.205 0.422 0.217 17 16 no 0.488 0 0 3 4 DC Q2' 18 yes 100.0 99.9 1.946 1.948 0.002 4 0 no 0.076 0 0 3 4 DC Q4 5 yes 100.0 97.0 0.781 0.805 0.024 10 8 no 0.000 0 0 3 5 DT Q2' 20 yes 100.0 100.0 0.310 0.310 0.000 2 0 no 0.015 0 0 3 6 DT Q2' 26 yes 100.0 100.0 1.549 1.549 0.000 1 0 no 0.018 0 0 stop_ save_
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