NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
382997 | 1jr6 | 4791 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jr6 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 58 _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 25 _Stereo_assign_list.Total_e_low_states 0.171 _Stereo_assign_list.Total_e_high_states 53.754 _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 7 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 9 VAL QG 47 no 100.0 100.0 0.040 0.040 0.000 7 0 no 0.000 0 0 1 11 HIS QB 38 no 88.0 99.9 1.072 1.072 0.001 10 0 no 0.081 0 0 1 13 ASN QB 37 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.068 0 0 1 17 VAL QG 23 no 100.0 100.0 1.803 1.803 0.000 13 0 no 0.000 0 0 1 19 LEU QD 5 no 100.0 99.2 0.275 0.277 0.002 29 4 no 0.122 0 0 1 20 SER QB 50 no 100.0 100.0 0.710 0.710 0.000 6 0 no 0.015 0 0 1 27 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0 1 28 TYR QB 42 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0 1 34 LEU QD 8 no 100.0 100.0 0.059 0.059 0.000 27 1 no 0.017 0 0 1 36 VAL QG 12 no 100.0 99.9 2.515 2.518 0.002 25 1 no 0.065 0 0 1 42 HIS QB 22 no 100.0 99.8 1.575 1.577 0.002 15 2 no 0.065 0 0 1 43 LEU QD 7 no 100.0 100.0 0.872 0.872 0.000 28 8 no 0.065 0 0 1 45 PHE QB 36 no 100.0 100.0 1.999 1.999 0.000 10 0 no 0.031 0 0 1 46 CYS QB 28 no 100.0 99.8 3.261 3.268 0.007 12 0 no 0.139 0 0 1 47 HIS QB 41 no 96.0 100.0 1.129 1.129 0.000 9 1 no 0.005 0 0 1 48 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 52 CYS QB 27 no 100.0 100.0 0.260 0.260 0.000 13 2 no 0.028 0 0 1 53 ASP QB 39 no 100.0 100.0 4.824 4.824 0.000 9 0 no 0.035 0 0 1 55 LEU QD 13 no 100.0 100.0 0.002 0.002 0.000 21 3 no 0.076 0 0 1 59 LEU QD 11 no 100.0 99.7 3.695 3.706 0.010 25 1 no 0.117 0 0 1 60 VAL QG 17 no 100.0 100.0 0.029 0.029 0.000 18 1 no 0.000 0 0 1 62 LEU QD 19 no 100.0 100.0 4.715 4.715 0.000 16 0 no 0.000 0 0 1 65 ASN QB 33 no 100.0 99.9 0.013 0.013 0.000 11 1 no 0.143 0 0 1 67 VAL QG 21 no 100.0 100.0 0.024 0.024 0.000 15 2 no 0.000 0 0 1 69 TYR QB 34 no 100.0 100.0 0.000 0.000 0.000 11 4 no 0.036 0 0 1 70 TYR QB 16 no 100.0 100.0 0.703 0.703 0.000 18 0 no 0.000 0 0 1 73 LEU QD 14 no 40.0 100.0 0.002 0.002 0.000 20 2 no 0.000 0 0 1 74 ASP QB 45 no 100.0 98.8 0.843 0.853 0.010 8 1 no 0.120 0 0 1 75 VAL QG 25 no 100.0 100.0 0.250 0.250 0.000 13 1 no 0.000 0 0 1 76 SER QB 57 no 100.0 100.0 0.111 0.111 0.000 3 2 no 0.000 0 0 1 77 VAL QG 15 no 100.0 98.6 1.961 1.988 0.027 19 6 no 0.186 0 0 1 81 ASN QB 56 no 100.0 99.8 0.121 0.121 0.000 4 0 no 0.051 0 0 1 83 ASP QB 44 no 100.0 100.0 0.676 0.676 0.000 8 0 no 0.013 0 0 1 84 VAL QG 4 no 100.0 100.0 1.260 1.260 0.000 31 2 no 0.039 0 0 1 85 VAL QG 10 no 68.0 9.8 0.005 0.046 0.042 26 2 no 0.222 0 0 1 86 VAL QG 1 no 100.0 99.1 2.955 2.982 0.027 38 9 no 0.186 0 0 1 87 VAL QG 3 no 100.0 99.8 3.977 3.986 0.009 33 5 no 0.137 0 0 1 90 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 92 LEU QD 9 no 100.0 100.0 2.660 2.660 0.000 27 5 no 0.000 0 0 1 96 PHE QB 49 no 100.0 99.5 0.504 0.507 0.002 6 0 no 0.129 0 0 1 99 ASP QB 53 no 16.0 99.9 0.050 0.050 0.000 5 0 no 0.038 0 0 1 100 PHE QB 20 no 100.0 99.4 1.635 1.645 0.010 15 2 no 0.161 0 0 1 101 ASP QB 43 no 100.0 100.0 2.136 2.136 0.001 8 0 no 0.039 0 0 1 102 SER QB 31 no 100.0 99.8 1.256 1.258 0.003 11 0 no 0.081 0 0 1 103 VAL QG 2 no 100.0 100.0 0.119 0.120 0.000 35 3 no 0.026 0 0 1 105 ASP QB 32 no 100.0 100.0 0.018 0.018 0.000 11 1 no 0.141 0 0 1 106 CYS QB 48 no 28.0 99.5 0.083 0.084 0.000 7 1 no 0.053 0 0 1 107 ASN QB 26 no 100.0 100.0 0.001 0.001 0.000 13 2 no 0.063 0 0 1 109 SER QB 29 no 100.0 100.0 1.589 1.589 0.000 12 1 no 0.014 0 0 1 110 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 115 ASP QB 46 no 100.0 100.0 0.763 0.763 0.000 7 0 no 0.000 0 0 1 117 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 118 SER QB 24 no 100.0 98.3 0.777 0.791 0.014 13 1 no 0.242 0 0 1 121 GLN QE 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 134 TYR QB 18 no 92.0 98.7 0.040 0.041 0.001 16 0 no 0.054 0 0 1 136 PHE QB 51 no 76.0 100.0 0.155 0.155 0.000 6 1 no 0.000 0 0 1 137 VAL QG 6 no 84.0 100.0 0.059 0.059 0.000 28 7 no 0.000 0 0 stop_ save_
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