NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
373276 | 1drr | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1drr save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 15 _Stereo_assign_list.Swap_count 15 _Stereo_assign_list.Swap_percentage 100.0 _Stereo_assign_list.Deassign_count 9 _Stereo_assign_list.Deassign_percentage 60.0 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 47.640 _Stereo_assign_list.Total_e_high_states 390.028 _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 DG Q2' 7 yes 100.0 79.2 23.532 29.693 6.161 49 0 yes 1.126 24 72 1 2 DA Q2' 2 yes 100.0 100.0 25.868 25.869 0.001 50 0 no 0.027 0 0 1 3 DA Q2' 6 yes 100.0 89.1 24.659 27.662 3.003 49 0 yes 1.225 9 35 1 4 DG Q2' 5 yes 100.0 86.8 23.553 27.123 3.570 49 0 yes 1.174 25 43 1 5 DA Q2' 1 yes 100.0 79.0 23.239 29.411 6.173 50 0 yes 1.158 22 78 1 6 DG Q2' 4 yes 100.0 89.3 24.005 26.885 2.880 49 0 yes 1.180 7 34 1 7 DA Q2' 9 yes 100.0 80.5 22.995 28.563 5.568 48 0 yes 1.219 14 62 1 8 DA Q2' 3 yes 100.0 77.8 23.033 29.608 6.576 49 0 yes 1.194 30 76 1 9 DG Q2' 8 yes 100.0 78.3 23.415 29.908 6.492 48 0 yes 1.156 24 89 1 10 DC Q2' 10 yes 100.0 76.3 23.240 30.452 7.213 30 0 yes 1.238 30 78 1 10 DC Q4 15 yes 100.0 100.0 20.770 20.770 0.000 10 0 no 0.013 0 0 2 2 C Q4 14 yes 100.0 100.0 21.123 21.124 0.001 10 0 no 0.017 0 0 2 5 C Q4 13 yes 100.0 100.0 20.989 20.990 0.001 10 0 no 0.016 0 0 2 7 C Q4 12 yes 100.0 100.0 20.141 20.142 0.000 10 0 no 0.014 0 0 2 10 C Q4 11 yes 100.0 100.0 21.826 21.827 0.001 10 0 no 0.009 0 0 stop_ save_
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