NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
507626 | 2en0 | 10229 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2en0 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 43 _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 20 _Stereo_assign_list.Total_e_low_states 0.011 _Stereo_assign_list.Total_e_high_states 232.180 _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 9 LYS QB 19 no 100.0 100.0 1.989 1.989 0.000 20 8 no 0.029 0 0 1 9 LYS QD 28 no 100.0 100.0 2.360 2.360 0.000 12 2 no 0.008 0 0 1 9 LYS QG 25 no 100.0 100.0 0.640 0.640 0.000 15 8 no 0.016 0 0 1 10 PRO QB 31 no 100.0 100.0 1.626 1.626 0.000 11 2 no 0.016 0 0 1 10 PRO QD 17 no 100.0 100.0 5.310 5.311 0.000 22 10 no 0.029 0 0 1 10 PRO QG 32 no 100.0 100.0 3.520 3.520 0.000 11 3 no 0.000 0 0 1 11 TYR QB 9 no 100.0 100.0 3.795 3.796 0.001 28 14 no 0.092 0 0 1 12 VAL QG 5 no 100.0 100.0 62.965 62.965 0.000 37 12 no 0.017 0 0 1 13 CYS QB 4 no 100.0 100.0 6.498 6.499 0.000 38 14 no 0.027 0 0 1 14 ASN QB 40 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0 1 15 GLU QB 23 no 100.0 100.0 2.015 2.015 0.000 18 5 no 0.011 0 0 1 15 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.001 0 0 1 16 CYS QB 37 no 100.0 100.0 4.820 4.820 0.000 8 2 no 0.000 0 0 1 17 GLY QA 29 no 100.0 100.0 2.453 2.453 0.000 12 6 no 0.002 0 0 1 18 LYS QB 15 no 100.0 99.2 0.628 0.633 0.005 22 5 no 0.119 0 0 1 18 LYS QD 36 no 100.0 100.0 0.762 0.762 0.000 9 1 no 0.000 0 0 1 18 LYS QE 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0 1 18 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 20 PHE QB 3 no 100.0 100.0 8.695 8.696 0.001 39 21 no 0.035 0 0 1 21 GLY QA 13 no 100.0 100.0 4.380 4.380 0.000 23 15 no 0.002 0 0 1 22 LEU QB 7 no 100.0 100.0 3.893 3.893 0.000 32 20 no 0.034 0 0 1 22 LEU QD 12 no 100.0 100.0 17.547 17.548 0.000 25 14 no 0.016 0 0 1 23 LYS QB 21 no 100.0 99.9 0.300 0.300 0.000 18 2 no 0.026 0 0 1 23 LYS QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0 1 23 LYS QE 41 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.011 0 0 1 23 LYS QG 20 no 100.0 100.0 1.359 1.359 0.000 19 2 no 0.003 0 0 1 25 GLN QB 8 no 100.0 100.0 3.030 3.030 0.000 30 16 no 0.022 0 0 1 25 GLN QE 27 no 100.0 100.0 0.377 0.377 0.000 14 11 no 0.009 0 0 1 25 GLN QG 11 no 100.0 100.0 1.760 1.760 0.000 25 13 no 0.013 0 0 1 26 LEU QB 2 no 100.0 100.0 14.108 14.109 0.001 42 20 no 0.073 0 0 1 26 LEU QD 1 no 100.0 100.0 42.749 42.749 0.000 48 18 no 0.035 0 0 1 27 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 28 ILE QG 24 no 100.0 100.0 3.396 3.396 0.000 16 4 no 0.008 0 0 1 29 HIS QB 6 no 100.0 100.0 8.149 8.149 0.000 34 6 no 0.023 0 0 1 30 GLU QB 14 no 100.0 100.0 7.145 7.145 0.000 22 4 no 0.035 0 0 1 30 GLU QG 10 no 100.0 100.0 5.748 5.748 0.000 26 7 no 0.006 0 0 1 31 ARG QB 18 no 100.0 100.0 2.097 2.097 0.000 21 4 no 0.007 0 0 1 31 ARG QD 16 no 100.0 100.0 0.720 0.720 0.000 22 8 no 0.000 0 0 1 31 ARG QG 26 no 100.0 100.0 2.975 2.975 0.000 14 1 no 0.013 0 0 1 32 ILE QG 30 no 100.0 100.0 0.415 0.415 0.000 11 0 no 0.002 0 0 1 33 HIS QB 22 no 100.0 100.0 3.943 3.943 0.000 18 4 no 0.001 0 0 1 36 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 1 38 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.070 0 0 stop_ save_
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