NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
432886 | 2jtp | 15417 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jtp save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 23 _Stereo_assign_list.Swap_count 14 _Stereo_assign_list.Swap_percentage 60.9 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 0.078 _Stereo_assign_list.Total_e_high_states 54.351 _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 G Q2 23 no 100.0 99.9 1.997 1.998 0.001 1 0 no 0.055 0 0 1 2 G Q2 9 no 100.0 99.9 2.514 2.517 0.003 4 0 no 0.074 0 0 1 3 A Q6 20 yes 100.0 99.9 1.148 1.149 0.001 3 0 no 0.050 0 0 1 5 G Q2 19 no 100.0 99.9 1.787 1.789 0.002 3 0 no 0.062 0 0 1 6 G Q2 18 no 100.0 100.0 2.530 2.531 0.001 3 0 no 0.048 0 0 1 7 G Q2 17 no 100.0 100.0 2.522 2.522 0.001 3 0 no 0.042 0 0 1 8 G Q2 16 no 100.0 100.0 1.293 1.293 0.000 3 0 no 0.037 0 0 1 9 A Q6 8 yes 100.0 100.0 3.004 3.004 0.000 4 0 no 0.042 0 0 1 10 A Q6 15 yes 100.0 100.0 2.431 2.431 0.000 3 0 no 0.013 0 0 1 11 A Q6 1 yes 100.0 100.0 2.723 2.724 0.001 5 0 no 0.048 0 0 1 12 G Q2 2 no 100.0 99.7 3.789 3.799 0.010 5 2 no 0.540 0 1 1 15 G Q2 7 no 100.0 100.0 2.770 2.771 0.001 4 0 no 0.054 0 0 1 16 C Q4 14 yes 100.0 100.0 2.744 2.744 0.000 3 0 no 0.034 0 0 1 20 G Q2 13 no 100.0 99.9 2.383 2.384 0.001 3 0 no 0.060 0 0 1 21 C Q4 12 yes 100.0 100.0 2.705 2.706 0.001 3 0 no 0.065 0 0 1 23 A Q6 21 yes 75.0 92.9 0.647 0.697 0.050 3 2 no 0.540 0 1 1 27 C Q4 6 yes 100.0 100.0 2.227 2.227 0.001 4 0 no 0.042 0 0 1 28 C Q4 11 yes 100.0 100.0 3.241 3.241 0.000 3 0 no 0.045 0 0 1 29 C Q4 10 yes 100.0 100.0 2.500 2.501 0.001 3 0 no 0.050 0 0 1 30 C Q4 5 yes 100.0 100.0 2.196 2.197 0.000 4 0 no 0.028 0 0 1 31 A Q6 4 yes 100.0 99.9 1.499 1.499 0.001 4 0 no 0.042 0 0 1 33 C Q4 3 yes 100.0 99.9 3.187 3.189 0.002 4 0 no 0.063 0 0 1 34 C Q4 22 yes 100.0 100.0 2.437 2.437 0.000 1 0 no 0.031 0 0 stop_ save_
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