NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
511079 | 2kyj | 16963 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kyj save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 49 _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 0.093 _Stereo_assign_list.Total_e_high_states 94.478 _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 2 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 4 LEU QB 9 no 100.0 100.0 3.594 3.594 0.000 18 7 no 0.017 0 0 1 4 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.022 0 0 1 6 LYS QG 48 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.227 0 0 1 7 GLU QB 34 no 100.0 100.0 3.876 3.876 0.000 6 0 no 0.012 0 0 1 7 GLU QG 14 no 100.0 100.0 2.946 2.947 0.001 15 3 no 0.059 0 0 1 8 TYR QB 44 no 100.0 100.0 1.687 1.687 0.000 3 1 no 0.019 0 0 1 9 GLU QG 17 no 100.0 100.0 2.448 2.449 0.001 14 0 no 0.089 0 0 1 10 SER QB 27 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.031 0 0 1 11 CYS QB 18 no 100.0 100.0 4.705 4.705 0.000 14 5 no 0.043 0 0 1 12 VAL QG 38 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.127 0 0 1 13 ARG QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0 1 14 PRO QD 25 no 100.0 100.0 3.002 3.002 0.000 9 2 no 0.000 0 0 1 14 PRO QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0 1 15 ARG QB 12 no 100.0 100.0 1.392 1.392 0.000 16 5 no 0.025 0 0 1 15 ARG QD 15 no 100.0 100.0 1.071 1.071 0.000 15 5 no 0.012 0 0 1 15 ARG QG 7 no 100.0 99.6 2.309 2.319 0.010 18 1 no 0.117 0 0 1 16 LYS QB 26 no 100.0 100.0 0.346 0.346 0.000 8 0 no 0.027 0 0 1 16 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0 1 17 CYS QB 13 no 100.0 99.8 6.391 6.406 0.015 16 7 no 0.124 0 0 1 18 LYS QB 21 no 100.0 100.0 3.557 3.557 0.000 12 5 no 0.051 0 0 1 19 PRO QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 PRO QD 19 no 100.0 100.0 0.664 0.664 0.000 14 8 no 0.022 0 0 1 20 PRO QB 39 no 100.0 100.0 1.924 1.924 0.000 5 2 no 0.000 0 0 1 20 PRO QD 30 no 100.0 100.0 1.592 1.592 0.000 6 0 no 0.000 0 0 1 20 PRO QG 29 no 100.0 100.0 3.929 3.930 0.001 7 1 no 0.033 0 0 1 21 LEU QB 6 no 100.0 99.9 3.266 3.271 0.005 20 11 no 0.070 0 0 1 21 LEU QD 4 no 95.0 0.0 0.000 0.001 0.001 22 10 no 0.040 0 0 1 22 LYS QB 23 no 100.0 100.0 5.397 5.398 0.001 11 2 no 0.043 0 0 1 22 LYS QD 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.018 0 0 1 23 CYS QB 24 no 100.0 100.0 1.775 1.775 0.000 10 4 no 0.046 0 0 1 24 ASN QB 20 no 100.0 99.7 7.859 7.882 0.023 12 2 no 0.197 0 0 1 24 ASN QD 3 no 100.0 99.0 1.105 1.116 0.011 24 6 no 0.122 0 0 1 27 GLN QB 11 no 100.0 99.9 1.539 1.540 0.001 17 6 no 0.054 0 0 1 27 GLN QE 16 no 100.0 99.8 3.722 3.729 0.006 15 8 no 0.115 0 0 1 27 GLN QG 8 no 100.0 100.0 5.205 5.206 0.001 18 2 no 0.058 0 0 1 28 ILE QG 10 no 100.0 100.0 1.027 1.027 0.000 17 4 no 0.006 0 0 1 29 CYS QB 2 no 100.0 100.0 7.107 7.109 0.002 27 9 no 0.040 0 0 1 31 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 32 PRO QB 28 no 100.0 100.0 4.453 4.454 0.001 8 3 no 0.043 0 0 1 32 PRO QD 1 no 100.0 100.0 5.776 5.777 0.001 29 9 no 0.041 0 0 1 32 PRO QG 22 no 100.0 100.0 0.720 0.720 0.000 11 2 no 0.019 0 0 1 33 ASN QD 43 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 34 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.080 0 0 1 34 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0 1 35 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0 1 36 TRP QB 40 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.292 0 0 stop_ save_
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