NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
617075 | 5x34 | 36050 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5x34 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 0.074 _Stereo_assign_list.Total_e_high_states 108.112 _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 GLN QB 17 no 100.0 100.0 0.000 0.000 0.000 46 29 no 0.037 0 0 1 2 GLN QE 36 no 100.0 98.8 0.273 0.277 0.003 25 22 no 0.097 0 0 1 2 GLN QG 9 no 100.0 100.0 2.254 2.254 0.000 54 43 no 0.000 0 0 1 3 SER QB 42 no 55.0 97.5 0.005 0.005 0.000 9 1 no 0.048 0 0 1 4 HIS QB 26 no 10.0 100.0 0.000 0.000 0.000 36 18 no 0.000 0 0 1 5 TYR QB 23 no 100.0 100.0 2.276 2.276 0.000 40 23 no 0.001 0 0 1 6 GLY QA 33 no 100.0 100.0 1.339 1.339 0.000 28 23 no 0.016 0 0 1 7 GLN QB 13 no 100.0 100.0 4.758 4.760 0.002 49 19 no 0.069 0 0 1 7 GLN QE 34 no 100.0 99.7 1.511 1.516 0.005 27 20 no 0.096 0 0 1 7 GLN QG 4 no 100.0 100.0 1.970 1.970 0.000 60 31 no 0.000 0 0 1 8 CYS QB 27 no 100.0 99.6 2.800 2.812 0.012 35 18 no 0.139 0 0 1 9 GLY QA 30 no 100.0 99.8 0.538 0.539 0.001 33 13 no 0.042 0 0 1 10 GLY QA 24 no 100.0 99.0 3.650 3.687 0.037 37 22 no 0.171 0 0 1 11 ILE QG 28 no 100.0 50.0 0.000 0.000 0.000 34 9 no 0.017 0 0 1 12 GLY QA 37 no 100.0 99.6 0.386 0.388 0.002 21 7 no 0.096 0 0 1 13 TYR QB 2 no 100.0 100.0 2.541 2.542 0.001 66 43 no 0.042 0 0 1 14 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0 1 15 GLY QA 39 no 100.0 100.0 0.000 0.000 0.000 14 6 no 0.040 0 0 1 16 PRO QB 18 no 100.0 100.0 1.052 1.052 0.000 45 25 no 0.018 0 0 1 16 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 30 24 no 0.000 0 0 1 16 PRO QG 38 no 100.0 99.2 0.125 0.126 0.001 18 13 no 0.063 0 0 1 18 VAL QG 40 no 100.0 100.0 4.244 4.244 0.000 10 4 no 0.000 0 0 1 19 CYS QB 16 no 100.0 100.0 0.943 0.943 0.000 47 27 no 0.000 0 0 1 22 GLY QA 41 no 75.0 100.0 0.005 0.005 0.000 9 1 no 0.000 0 0 1 25 CYS QB 31 no 100.0 100.0 1.480 1.480 0.000 32 11 no 0.000 0 0 1 26 GLN QB 22 no 100.0 100.0 0.856 0.856 0.000 41 30 no 0.013 0 0 1 26 GLN QE 25 no 100.0 100.0 0.085 0.085 0.000 37 23 no 0.000 0 0 1 26 GLN QG 14 no 65.0 100.0 0.117 0.117 0.000 48 30 no 0.000 0 0 1 27 VAL QG 5 no 100.0 100.0 24.495 24.495 0.000 57 16 no 0.017 0 0 1 28 LEU QB 3 no 100.0 100.0 0.314 0.314 0.000 64 40 no 0.016 0 0 1 28 LEU QD 6 no 100.0 100.0 10.180 10.182 0.002 55 28 no 0.031 0 0 1 29 ASN QD 35 no 100.0 99.8 0.742 0.743 0.002 25 19 no 0.052 0 0 1 30 PRO QB 10 no 100.0 97.7 0.096 0.099 0.002 53 32 no 0.047 0 0 1 30 PRO QD 7 no 75.0 91.1 0.018 0.019 0.002 55 31 no 0.068 0 0 1 30 PRO QG 8 no 100.0 100.0 0.035 0.035 0.000 54 39 no 0.000 0 0 1 31 TYR QB 19 no 100.0 99.8 0.038 0.038 0.000 41 7 no 0.038 0 0 1 32 TYR QB 11 no 100.0 99.9 0.797 0.799 0.001 52 23 no 0.052 0 0 1 33 SER QB 15 no 100.0 100.0 4.238 4.239 0.001 47 26 no 0.042 0 0 1 34 GLN QB 20 no 100.0 100.0 5.121 5.122 0.000 41 12 no 0.042 0 0 1 34 GLN QE 29 no 100.0 0.0 0.000 0.000 0.000 34 24 no 0.000 0 0 1 34 GLN QG 21 no 100.0 100.0 3.419 3.420 0.000 41 24 no 0.019 0 0 1 35 CYS QB 1 no 100.0 100.0 3.602 3.602 0.000 73 27 no 0.020 0 0 1 36 LEU QD 12 no 100.0 100.0 21.730 21.731 0.001 50 25 no 0.057 0 0 stop_ save_
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