NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
370622 | 1byx | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1byx save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 32 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 3.1 _Stereo_assign_list.Deassign_count 2 _Stereo_assign_list.Deassign_percentage 6.3 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 0.694 _Stereo_assign_list.Total_e_high_states 43.370 _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 Q5' 32 no 5.0 62.0 0.021 0.034 0.013 1 0 no 0.505 0 1 1 2 C Q4 10 no 100.0 99.4 2.911 2.927 0.016 6 0 no 0.448 0 0 1 2 C Q5' 15 no 100.0 99.7 0.182 0.182 0.000 3 0 no 0.052 0 0 1 3 A Q5' 29 no 65.0 88.3 0.012 0.014 0.002 2 0 no 0.078 0 0 1 3 A Q6 28 no 100.0 99.5 3.542 3.558 0.017 2 0 no 0.455 0 0 1 4 G Q2 27 no 100.0 100.0 3.059 3.059 0.000 2 0 no 0.000 0 0 1 4 G Q5' 16 no 100.0 94.6 0.131 0.138 0.007 3 1 no 0.092 0 0 1 5 U Q5' 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 6 G Q2 26 no 100.0 99.4 3.624 3.647 0.023 2 0 no 0.523 0 1 1 6 G Q5' 25 no 100.0 99.5 0.211 0.212 0.001 2 0 no 0.060 0 0 1 7 G Q2 24 no 100.0 100.0 2.681 2.681 0.000 2 0 no 0.000 0 0 1 7 G Q5' 23 no 100.0 96.2 0.185 0.193 0.007 2 0 no 0.100 0 0 1 8 C Q4 22 no 100.0 100.0 0.055 0.055 0.000 2 0 no 0.000 0 0 1 8 C Q5' 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 1 DG Q5' 14 yes 85.0 63.1 0.384 0.608 0.224 3 0 yes 1.540 2 2 2 2 DC Q4 7 no 100.0 99.7 3.425 3.437 0.011 8 2 no 0.377 0 0 2 2 DC Q5' 13 no 100.0 88.5 1.937 2.190 0.253 3 0 yes 0.572 0 10 2 3 DC Q4 6 no 100.0 100.0 2.897 2.897 0.000 8 2 no 0.059 0 0 2 3 DC Q5' 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 4 DA Q5' 30 no 45.0 96.6 0.009 0.009 0.000 1 0 no 0.075 0 0 2 4 DA Q6 19 no 100.0 98.7 3.700 3.747 0.047 2 0 no 0.733 0 2 2 5 DC Q2' 1 no 100.0 99.4 0.944 0.950 0.006 19 4 no 0.081 0 0 2 5 DC Q4 5 no 100.0 99.0 4.866 4.917 0.051 8 0 no 0.613 0 2 2 5 DC Q5' 12 no 90.0 6.7 0.000 0.004 0.004 3 0 no 0.084 0 0 2 6 DT Q2' 2 no 100.0 99.2 0.763 0.769 0.006 15 4 no 0.080 0 0 2 6 DT Q5' 9 no 100.0 99.9 0.420 0.420 0.000 8 4 no 0.061 0 0 2 7 DG Q2' 3 no 100.0 99.8 0.879 0.881 0.002 12 0 no 0.066 0 0 2 7 DG Q2 18 no 100.0 100.0 3.479 3.479 0.000 2 0 no 0.062 0 0 2 7 DG Q5' 8 no 90.0 100.0 0.003 0.003 0.000 8 4 no 0.000 0 0 2 8 DC Q2' 4 no 100.0 99.9 2.246 2.247 0.001 9 1 no 0.087 0 0 2 8 DC Q4 17 no 100.0 100.0 0.108 0.108 0.000 2 0 no 0.000 0 0 2 8 DC Q5' 11 no 100.0 1.8 0.000 0.001 0.001 6 1 no 0.084 0 0 stop_ save_
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