NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
550923 | 2lrr | 18391 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lrr save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 70 _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 0.114 _Stereo_assign_list.Total_e_high_states 63.291 _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 13 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 VAL QG 51 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.146 0 0 1 19 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 ARG QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 MET QB 12 no 100.0 99.8 0.749 0.751 0.002 15 1 no 0.088 0 0 1 24 MET QG 14 no 100.0 99.6 0.543 0.545 0.002 14 1 no 0.073 0 0 1 25 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 26 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 27 GLU QG 39 no 100.0 100.0 0.215 0.215 0.000 5 0 no 0.000 0 0 1 29 MET QG 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 33 LYS QB 13 no 100.0 99.8 0.611 0.612 0.001 14 0 no 0.097 0 0 1 33 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 34 MET QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 35 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0 1 35 GLN QE 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0 1 36 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 36 LEU QD 4 no 100.0 0.0 0.000 0.004 0.004 24 4 no 0.105 0 0 1 37 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 GLU QG 34 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.139 0 0 1 38 PHE QB 18 no 100.0 100.0 0.463 0.463 0.000 12 6 no 0.000 0 0 1 39 PRO QB 38 no 100.0 100.0 1.002 1.002 0.000 5 0 no 0.000 0 0 1 39 PRO QD 11 no 100.0 0.0 0.000 0.001 0.001 16 6 no 0.070 0 0 1 40 PRO QB 47 no 100.0 99.8 1.545 1.549 0.003 4 0 no 0.103 0 0 1 40 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 41 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0 1 42 LEU QB 26 no 100.0 100.0 1.645 1.645 0.000 8 2 no 0.001 0 0 1 42 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 26 14 no 0.000 0 0 1 43 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.005 0 0 1 43 ASN QD 22 no 100.0 99.8 0.817 0.818 0.001 10 2 no 0.142 0 0 1 44 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 ASP QB 5 no 100.0 100.0 0.492 0.492 0.000 19 2 no 0.004 0 0 1 47 ARG QB 33 no 100.0 100.0 0.411 0.411 0.000 6 0 no 0.000 0 0 1 47 ARG QG 19 no 100.0 98.9 0.515 0.521 0.006 11 0 no 0.145 0 0 1 48 LEU QB 6 no 100.0 99.8 2.311 2.315 0.004 19 4 no 0.099 0 0 1 48 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.000 0 0 1 49 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.011 0 0 1 49 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0 1 50 VAL QG 1 no 100.0 100.0 25.384 25.392 0.008 54 11 no 0.091 0 0 1 51 HIS QB 23 no 100.0 99.9 0.990 0.990 0.001 9 0 no 0.049 0 0 1 52 GLN QB 36 no 100.0 99.9 0.438 0.438 0.000 6 1 no 0.034 0 0 1 52 GLN QE 15 no 100.0 100.0 1.019 1.019 0.000 13 7 no 0.013 0 0 1 52 GLN QG 16 no 100.0 99.9 1.119 1.119 0.001 12 4 no 0.066 0 0 1 53 ILE QG 32 no 100.0 99.8 0.876 0.878 0.002 6 0 no 0.065 0 0 1 55 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 55 GLU QG 31 no 100.0 100.0 0.826 0.826 0.000 6 0 no 0.000 0 0 1 56 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0 1 56 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 57 HIS QB 7 no 100.0 100.0 1.183 1.183 0.000 18 0 no 0.005 0 0 1 59 LEU QB 24 no 100.0 99.5 1.244 1.250 0.006 9 1 no 0.117 0 0 1 60 ARG QB 25 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.110 0 0 1 60 ARG QG 60 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.059 0 0 1 61 HIS QB 8 no 100.0 99.7 1.893 1.899 0.006 18 5 no 0.135 0 0 1 62 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 63 SER QB 20 no 0.0 0.0 0.000 0.031 0.031 10 0 no 0.227 0 0 1 64 SER QB 59 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.099 0 0 1 65 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 67 GLY QA 57 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0 1 69 ARG QB 29 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.117 0 0 1 69 ARG QG 56 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.193 0 0 1 70 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0 1 70 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 71 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 72 ILE QG 10 no 100.0 100.0 2.169 2.169 0.000 16 2 no 0.045 0 0 1 74 VAL QG 2 no 100.0 99.9 14.719 14.731 0.012 49 9 no 0.098 0 0 1 75 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 76 LYS QB 40 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.123 0 0 1 76 LYS QG 27 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.190 0 0 1 77 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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