NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
644381 | 6l92 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6l92 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 36 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 0.013 _Stereo_assign_list.Total_e_high_states 5.438 _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' 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 1 DG Q5' 25 no 100.0 99.7 0.522 0.524 0.002 2 0 no 0.065 0 0 1 2 DG Q2' 16 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.015 0 0 1 2 DG Q5' 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 3 DG Q2' 15 no 100.0 100.0 0.019 0.019 0.000 3 0 no 0.000 0 0 1 3 DG Q5' 35 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.014 0 0 1 4 DC Q2' 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 DC Q5' 34 no 30.0 99.9 0.019 0.019 0.000 1 0 no 0.010 0 0 1 5 DC Q2' 1 no 100.0 100.0 3.020 3.021 0.001 12 0 no 0.077 0 0 1 6 DA Q2' 11 no 100.0 100.0 0.265 0.265 0.000 4 0 no 0.000 0 0 1 6 DA Q5' 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 7 DC Q2' 3 no 90.0 99.7 0.202 0.202 0.001 5 0 no 0.048 0 0 1 7 DC Q5' 10 no 50.0 99.5 0.166 0.167 0.001 4 0 no 0.056 0 0 1 9 DG Q2' 9 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 10 DG Q2' 8 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 10 DG Q5' 23 no 100.0 99.6 0.180 0.180 0.001 2 0 no 0.057 0 0 1 11 DG Q2' 7 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0 1 12 DC Q2' 22 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.001 0 0 1 12 DC Q5' 32 no 10.0 97.7 0.008 0.008 0.000 1 0 no 0.044 0 0 1 13 DA Q2' 6 no 100.0 100.0 0.069 0.069 0.000 4 0 no 0.000 0 0 1 13 DA Q5' 31 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.005 0 0 1 14 DG Q2' 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 DG Q5' 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 15 DT Q5' 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 16 DG Q2' 20 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.035 0 0 1 16 DG Q5' 14 no 10.0 39.7 0.003 0.006 0.004 3 0 no 0.069 0 0 1 17 DG Q2' 13 no 100.0 100.0 0.060 0.060 0.000 3 0 no 0.000 0 0 1 17 DG Q5' 28 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 18 DG Q2' 2 no 100.0 100.0 0.242 0.242 0.000 6 0 no 0.000 0 0 1 18 DG Q5' 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 19 DC Q2' 12 no 100.0 100.0 0.121 0.121 0.000 3 0 no 0.000 0 0 1 19 DC Q5' 19 no 60.0 99.2 0.163 0.164 0.001 2 0 no 0.056 0 0 1 20 DG Q2' 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 DG Q5' 17 no 100.0 99.9 0.340 0.340 0.000 2 0 no 0.026 0 0 1 21 DG Q2' 5 no 100.0 97.6 0.027 0.027 0.001 4 0 no 0.033 0 0 1 22 DG Q2' 4 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.056 0 0 stop_ save_
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