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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
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605306 |
2nbw ![]() ![]() |
25825 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nbw save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 24 _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 0.001 _Stereo_assign_list.Total_e_high_states 30.596 _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 12 LEU QD 16 no 90.0 100.0 6.780 6.780 0.000 14 2 no 0.003 0 0 1 24 VAL QG 9 no 100.0 100.0 2.380 2.381 0.001 24 10 no 0.042 0 0 1 25 LEU QD 5 no 10.0 100.0 0.021 0.021 0.000 28 8 no 0.003 0 0 1 27 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0 1 28 LEU QD 6 no 20.0 99.8 0.017 0.017 0.000 27 6 no 0.012 0 0 1 29 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 38 8 no 0.009 0 0 1 37 LEU QD 12 no 100.0 100.0 0.686 0.686 0.000 20 0 no 0.001 0 0 1 47 LEU QD 17 no 90.0 100.0 0.603 0.603 0.000 11 0 no 0.005 0 0 1 49 LEU QD 3 no 100.0 100.0 3.234 3.234 0.000 30 14 no 0.008 0 0 1 52 VAL QG 11 no 100.0 100.0 1.107 1.107 0.000 22 6 no 0.005 0 0 1 54 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 70 LEU QD 15 no 90.0 100.0 0.668 0.668 0.000 18 0 no 0.004 0 0 1 77 LEU QD 20 no 10.0 100.0 0.016 0.016 0.000 9 0 no 0.000 0 0 1 82 VAL QG 19 no 90.0 100.0 0.790 0.790 0.000 10 1 no 0.002 0 0 1 85 LEU QD 13 no 100.0 100.0 4.611 4.611 0.000 19 2 no 0.002 0 0 1 89 LEU QD 2 no 100.0 100.0 2.051 2.052 0.000 31 7 no 0.008 0 0 1 92 LEU QD 8 no 100.0 100.0 2.548 2.548 0.000 24 1 no 0.001 0 0 1 100 VAL QG 7 no 80.0 100.0 0.160 0.160 0.000 25 9 no 0.008 0 0 1 103 VAL QG 10 no 10.0 100.0 0.013 0.013 0.000 23 2 no 0.004 0 0 1 104 LEU QD 4 no 60.0 100.0 0.212 0.212 0.000 29 8 no 0.002 0 0 1 120 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 122 VAL QG 14 no 100.0 100.0 1.207 1.207 0.000 19 12 no 0.001 0 0 2 50 VAL QG 21 no 100.0 100.0 3.490 3.490 0.000 7 0 no 0.008 0 0 2 69 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
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