NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
487069 | 2kh6 | 16225 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kh6 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 58 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 1.7 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 0.759 _Stereo_assign_list.Total_e_high_states 25.457 _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' 2 no 90.0 30.6 0.180 0.587 0.407 7 1 yes 0.722 0 9 1 1 DG Q2 58 no 100.0 100.0 0.989 0.989 0.000 1 0 no 0.000 0 0 1 1 DG Q5' 32 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 2 DT Q2' 15 no 100.0 100.0 0.414 0.414 0.000 5 0 no 0.000 0 0 1 2 DT Q5' 21 no 100.0 100.0 0.379 0.379 0.000 4 1 no 0.000 0 0 1 3 DG Q2' 9 no 100.0 100.0 0.049 0.049 0.000 6 0 no 0.000 0 0 1 3 DG Q2 57 no 100.0 100.0 0.952 0.952 0.000 1 0 no 0.000 0 0 1 3 DG Q5' 31 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 4 DC Q2' 14 no 100.0 99.3 0.450 0.453 0.003 5 0 no 0.132 0 0 1 4 DC Q4 30 no 100.0 100.0 0.938 0.938 0.000 3 0 no 0.000 0 0 1 4 DC Q5' 29 no 100.0 100.0 0.929 0.929 0.000 3 0 no 0.000 0 0 1 5 DG Q2' 28 no 100.0 100.0 0.084 0.084 0.000 3 0 no 0.381 0 0 1 5 DG Q5' 46 no 100.0 100.0 1.473 1.473 0.000 2 0 no 0.000 0 0 1 7 DG Q2' 8 no 100.0 89.9 0.312 0.346 0.035 6 0 no 0.355 0 0 1 7 DG Q2 45 no 100.0 100.0 0.982 0.982 0.000 2 0 no 0.000 0 0 1 7 DG Q5' 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 DT Q2' 1 no 100.0 31.4 0.027 0.087 0.060 7 0 no 0.535 0 1 1 8 DT Q5' 56 no 100.0 100.0 0.945 0.945 0.000 1 0 no 0.000 0 0 1 9 DT Q2' 13 no 100.0 81.2 0.638 0.786 0.147 5 0 no 0.480 0 0 1 10 DT Q2' 20 no 30.0 20.2 0.002 0.008 0.006 4 0 no 0.182 0 0 1 10 DT Q5' 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 DG Q2' 27 no 60.0 53.0 0.107 0.202 0.095 3 0 no 0.687 0 1 1 11 DG Q2 42 no 100.0 100.0 0.919 0.919 0.000 2 0 no 0.000 0 0 1 11 DG Q5' 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 12 DT Q5' 54 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 2 1 DA Q2' 7 no 100.0 100.0 0.072 0.072 0.000 6 0 no 0.006 0 0 2 1 DA Q5' 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 2 1 DA Q6 52 no 100.0 100.0 0.843 0.843 0.000 1 0 no 0.000 0 0 2 2 DC Q2' 19 no 10.0 3.4 0.000 0.005 0.005 4 0 no 0.189 0 0 2 2 DC Q4 41 no 100.0 100.0 1.056 1.056 0.000 2 0 no 0.000 0 0 2 2 DC Q5' 40 no 40.0 100.0 0.121 0.121 0.000 2 0 no 0.000 0 0 2 3 DA Q2' 18 no 100.0 100.0 0.003 0.003 0.000 4 0 no 0.106 0 0 2 3 DA Q5' 26 no 60.0 100.0 0.075 0.075 0.000 3 0 no 0.000 0 0 2 3 DA Q6 25 no 100.0 100.0 1.057 1.057 0.000 3 0 no 0.000 0 0 2 4 DA Q2' 17 no 100.0 100.0 0.177 0.177 0.000 4 0 no 0.000 0 0 2 4 DA Q6 16 no 100.0 100.0 0.821 0.821 0.000 4 0 no 0.017 0 0 2 5 DA Q2' 6 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 2 5 DA Q5' 39 no 90.0 100.0 0.166 0.166 0.000 2 0 no 0.000 0 0 2 5 DA Q6 51 no 100.0 100.0 1.002 1.002 0.000 1 0 no 0.000 0 0 2 6 DC Q2' 11 no 100.0 100.0 0.374 0.374 0.000 6 1 no 0.000 0 0 2 6 DC Q4 38 no 100.0 100.0 0.922 0.922 0.000 2 0 no 0.000 0 0 2 6 DC Q5' 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 7 DA Q2' 12 no 10.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0 2 7 DA Q5' 34 no 100.0 100.0 0.170 0.170 0.000 3 1 no 0.000 0 0 2 8 DC Q2' 10 no 40.0 100.0 0.007 0.007 0.000 6 1 no 0.000 0 0 2 8 DC Q5' 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 2 9 DG Q2' 5 no 100.0 100.0 0.037 0.037 0.000 6 0 no 0.000 0 0 2 9 DG Q2 49 no 100.0 100.0 0.975 0.975 0.000 1 0 no 0.000 0 0 2 9 DG Q5' 33 no 100.0 100.0 0.738 0.738 0.000 3 1 no 0.000 0 0 2 10 DC Q2' 4 no 100.0 99.9 0.236 0.236 0.000 6 0 no 0.035 0 0 2 10 DC Q4 36 no 100.0 100.0 1.001 1.001 0.000 2 0 no 0.000 0 0 2 10 DC Q5' 48 no 100.0 100.0 0.621 0.621 0.000 1 0 no 0.000 0 0 2 11 DA Q2' 3 no 100.0 97.2 0.021 0.021 0.001 6 0 no 0.056 0 0 2 11 DA Q5' 24 no 100.0 100.0 0.623 0.623 0.000 3 0 no 0.000 0 0 2 11 DA Q6 23 no 100.0 100.0 0.939 0.939 0.000 3 0 no 0.000 0 0 2 12 DC Q2' 22 no 100.0 100.0 0.744 0.744 0.000 3 0 no 0.000 0 0 2 12 DC Q4 47 no 100.0 100.0 0.993 0.993 0.000 1 0 no 0.000 0 0 2 12 DC Q5' 35 no 50.0 100.0 0.137 0.137 0.000 2 0 no 0.000 0 0 stop_ save_
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