NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
566472 | 2mbj | 19402 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mbj save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 46 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 2.2 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 1.089 _Stereo_assign_list.Total_e_high_states 52.140 _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' 11 no 100.0 98.8 1.939 1.963 0.024 13 2 no 0.266 0 0 1 1 DT Q5' 29 no 100.0 0.0 0.000 0.008 0.008 6 2 no 0.113 0 0 1 2 DT Q2' 5 no 100.0 96.0 1.955 2.037 0.082 15 4 no 0.838 0 1 1 2 DT Q5' 16 no 100.0 0.0 0.000 0.006 0.006 12 4 no 0.104 0 0 1 3 DA Q2' 8 no 100.0 89.6 1.565 1.746 0.181 14 0 no 0.567 0 4 1 4 DG Q2' 23 no 100.0 99.7 0.393 0.394 0.001 10 0 no 0.059 0 0 1 4 DG Q2 46 no 100.0 100.0 2.163 2.163 0.000 1 0 no 0.000 0 0 1 4 DG Q5' 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0 1 5 DG Q2' 10 no 100.0 98.2 0.324 0.330 0.006 13 0 no 0.091 0 0 1 5 DG Q2 45 no 100.0 100.0 1.866 1.866 0.000 1 0 no 0.014 0 0 1 6 DG Q2' 4 no 100.0 98.1 0.967 0.986 0.019 15 2 no 0.155 0 0 1 6 DG Q2 44 no 100.0 100.0 1.771 1.771 0.000 1 0 no 0.004 0 0 1 6 DG Q5' 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 DT Q2' 18 no 100.0 100.0 0.423 0.423 0.000 11 0 no 0.005 0 0 1 7 DT Q5' 24 no 100.0 0.0 0.000 0.004 0.004 10 2 no 0.147 0 0 1 8 DT Q2' 2 no 100.0 97.8 2.741 2.803 0.062 16 0 no 0.451 0 0 1 8 DT Q5' 32 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0 1 9 DA Q2' 9 no 100.0 97.3 2.086 2.145 0.059 13 0 no 0.701 0 1 1 9 DA Q5' 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0 1 10 DG Q2' 22 no 100.0 99.5 0.381 0.383 0.002 10 0 no 0.056 0 0 1 10 DG Q2 43 no 100.0 100.0 2.220 2.221 0.000 1 0 no 0.033 0 0 1 11 DG Q2 42 no 100.0 100.0 1.549 1.549 0.000 1 0 no 0.006 0 0 1 12 DG Q2' 26 no 100.0 100.0 0.269 0.269 0.000 9 0 no 0.000 0 0 1 12 DG Q2 41 no 100.0 100.0 1.643 1.643 0.000 1 0 no 0.044 0 0 1 13 DT Q2' 28 no 100.0 100.0 0.595 0.595 0.000 6 0 no 0.000 0 0 1 14 DT Q2' 14 no 100.0 78.7 0.531 0.674 0.143 12 0 no 0.520 0 1 1 15 DA Q2' 7 no 100.0 99.8 0.835 0.836 0.001 14 0 no 0.066 0 0 1 15 DA Q5' 30 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.132 0 0 1 16 DG Q2' 21 no 100.0 99.6 0.373 0.375 0.001 10 0 no 0.046 0 0 1 16 DG Q2 40 no 100.0 100.0 2.215 2.215 0.000 1 0 no 0.000 0 0 1 17 DG Q2' 20 no 100.0 99.7 1.317 1.321 0.004 10 0 no 0.061 0 0 1 17 DG Q2 39 no 100.0 100.0 2.421 2.421 0.000 1 0 no 0.009 0 0 1 18 DG Q2' 6 no 100.0 99.6 1.781 1.789 0.007 14 0 no 0.174 0 0 1 18 DG Q2 38 no 100.0 100.0 1.765 1.765 0.000 1 0 no 0.036 0 0 1 19 DT Q2' 19 no 100.0 99.9 3.531 3.536 0.005 10 0 no 0.149 0 0 1 20 DT Q2' 3 no 100.0 99.9 1.633 1.634 0.002 16 4 no 0.084 0 0 1 21 DA Q2' 13 no 100.0 95.2 1.643 1.725 0.082 12 0 no 0.347 0 0 1 21 DA Q5' 15 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.084 0 0 1 23 DG Q2 37 no 100.0 100.0 1.766 1.766 0.000 1 0 no 0.002 0 0 1 24 DG Q2' 17 no 100.0 99.8 0.700 0.701 0.001 11 0 no 0.044 0 0 1 24 DG Q2 36 no 100.0 100.0 1.168 1.169 0.000 1 0 no 0.029 0 0 1 25 DT Q2' 1 no 100.0 91.4 3.227 3.529 0.302 16 0 yes 0.673 0 6 1 26 DT Q2' 12 no 100.0 89.8 0.506 0.564 0.058 12 0 no 0.536 0 1 1 26 DT Q5' 27 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.062 0 0 1 27 DA Q2' 25 no 100.0 98.0 0.789 0.805 0.016 9 0 no 0.129 0 0 1 27 DA Q5' 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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