NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
645203 | 6k3y | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6k3y save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 42 _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 0.062 _Stereo_assign_list.Total_e_high_states 30.694 _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 DT Q2' 1 no 100.0 96.7 0.498 0.515 0.017 13 0 no 0.260 0 0 1 1 DT Q5' 32 no 100.0 98.6 0.181 0.184 0.003 6 0 no 0.158 0 0 1 2 DT Q2' 11 no 100.0 100.0 0.608 0.608 0.000 9 0 no 0.017 0 0 1 2 DT Q5' 7 no 100.0 97.0 0.273 0.281 0.009 10 0 no 0.170 0 0 1 3 DG Q2' 10 no 100.0 100.0 0.873 0.873 0.000 9 0 no 0.000 0 0 1 3 DG Q2 42 no 100.0 100.0 1.408 1.408 0.000 1 0 no 0.022 0 0 1 3 DG Q5' 31 no 100.0 99.7 0.262 0.263 0.001 6 0 no 0.062 0 0 1 4 DG Q2' 30 no 100.0 100.0 0.463 0.463 0.000 6 0 no 0.000 0 0 1 4 DG Q2 41 no 100.0 100.0 0.601 0.601 0.000 1 0 no 0.032 0 0 1 5 DT Q2' 23 no 100.0 100.0 0.483 0.483 0.000 8 0 no 0.007 0 0 1 5 DT Q5' 29 no 100.0 98.4 0.178 0.181 0.003 6 0 no 0.125 0 0 1 6 DG Q2' 6 no 100.0 100.0 1.206 1.206 0.000 10 0 no 0.000 0 0 1 6 DG Q2 40 no 100.0 100.0 1.845 1.845 0.000 1 0 no 0.000 0 0 1 6 DG Q5' 28 no 80.0 95.7 0.174 0.182 0.008 6 0 no 0.128 0 0 1 7 DG Q2' 9 no 100.0 100.0 0.942 0.942 0.000 9 0 no 0.000 0 0 1 7 DG Q2 39 no 100.0 100.0 2.209 2.209 0.000 1 0 no 0.024 0 0 1 7 DG Q5' 22 no 100.0 98.9 0.173 0.175 0.002 8 0 no 0.061 0 0 1 8 DG Q2' 21 no 100.0 100.0 0.429 0.429 0.000 8 0 no 0.025 0 0 1 8 DG Q2 38 no 100.0 100.0 1.889 1.889 0.000 1 0 no 0.000 0 0 1 8 DG Q5' 20 no 100.0 99.5 0.376 0.378 0.002 8 0 no 0.072 0 0 1 9 DT Q2' 19 no 100.0 99.9 0.482 0.482 0.000 8 0 no 0.057 0 0 1 9 DT Q5' 18 no 90.0 98.5 0.172 0.175 0.003 8 0 no 0.150 0 0 1 10 DG Q2' 5 no 100.0 100.0 0.979 0.979 0.000 10 0 no 0.017 0 0 1 10 DG Q2 37 no 100.0 100.0 1.660 1.660 0.000 1 0 no 0.012 0 0 1 10 DG Q5' 27 no 100.0 100.0 0.153 0.153 0.000 7 0 no 0.000 0 0 1 11 DG Q2' 4 no 100.0 100.0 0.890 0.890 0.000 10 0 no 0.000 0 0 1 11 DG Q2 36 no 100.0 100.0 1.413 1.413 0.000 1 0 no 0.013 0 0 1 11 DG Q5' 17 no 100.0 99.8 0.367 0.367 0.001 8 0 no 0.037 0 0 1 12 DG Q2' 26 no 100.0 100.0 0.599 0.599 0.000 7 0 no 0.000 0 0 1 12 DG Q2 35 no 100.0 100.0 1.068 1.068 0.000 1 0 no 0.016 0 0 1 12 DG Q5' 16 no 100.0 98.7 0.152 0.154 0.002 8 0 no 0.124 0 0 1 13 DT Q2' 15 no 100.0 99.9 0.492 0.492 0.000 8 0 no 0.050 0 0 1 13 DT Q5' 14 no 100.0 98.3 0.192 0.195 0.003 8 0 no 0.180 0 0 1 14 DG Q2' 3 no 100.0 100.0 0.974 0.974 0.000 10 0 no 0.021 0 0 1 14 DG Q2 34 no 100.0 100.0 1.787 1.787 0.000 1 0 no 0.000 0 0 1 14 DG Q5' 25 no 80.0 94.2 0.103 0.109 0.006 7 0 no 0.135 0 0 1 15 DG Q2' 2 no 100.0 100.0 0.806 0.806 0.000 10 0 no 0.023 0 0 1 15 DG Q2 33 no 100.0 100.0 2.052 2.052 0.000 1 0 no 0.004 0 0 1 15 DG Q5' 13 no 100.0 99.4 0.146 0.146 0.001 8 0 no 0.045 0 0 1 16 DG Q2' 8 no 100.0 100.0 0.409 0.409 0.000 9 0 no 0.000 0 0 1 16 DG Q5' 12 no 100.0 99.8 0.186 0.186 0.000 8 0 no 0.030 0 0 1 17 DT Q2' 24 no 100.0 99.9 0.482 0.483 0.000 7 0 no 0.022 0 0 stop_ save_
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