NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
553547 | 2lz1 | 18735 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lz1 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 68 _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 44.161 _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 15 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 LEU QD 21 no 25.0 28.1 0.008 0.029 0.021 7 0 no 0.336 0 0 1 18 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 HIS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 21 LEU QB 17 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.137 0 0 1 21 LEU QD 8 no 100.0 99.9 3.119 3.122 0.003 14 5 no 0.173 0 0 1 23 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 25 GLU QB 9 no 90.0 99.4 0.343 0.345 0.002 14 6 no 0.137 0 0 1 26 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 26 LEU QD 6 no 100.0 99.9 8.101 8.106 0.004 16 5 no 0.146 0 0 1 27 ARG QD 39 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 27 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 29 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 LEU QB 26 no 15.0 100.0 0.000 0.000 0.000 6 3 no 0.000 0 0 1 31 LEU QD 3 no 100.0 99.7 4.106 4.118 0.012 21 6 no 0.209 0 0 1 33 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 34 PRO QD 20 no 20.0 97.3 0.006 0.006 0.000 7 0 no 0.057 0 0 1 35 PHE QB 12 no 100.0 99.0 0.567 0.573 0.006 12 5 no 0.212 0 0 1 36 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0 1 36 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.065 0 0 1 37 VAL QG 2 no 100.0 99.8 2.345 2.349 0.004 22 4 no 0.138 0 0 1 38 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 ILE QG 13 no 80.0 98.6 0.808 0.820 0.012 10 1 no 0.212 0 0 1 42 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 LEU QB 14 no 75.0 98.8 0.144 0.146 0.002 9 2 no 0.149 0 0 1 43 LEU QD 1 no 100.0 99.9 8.680 8.686 0.006 24 8 no 0.130 0 0 1 44 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 45 VAL QG 7 no 100.0 99.6 4.262 4.281 0.019 15 2 no 0.234 0 0 1 46 VAL QG 19 no 100.0 100.0 0.790 0.790 0.000 7 0 no 0.000 0 0 1 47 ASP QB 40 no 0.0 0.0 0.000 0.001 0.001 4 4 no 0.067 0 0 1 48 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 49 ASN QB 18 no 90.0 99.3 0.268 0.270 0.002 7 0 no 0.150 0 0 1 49 ASN QD 68 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.074 0 0 1 50 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 51 MET QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.083 0 0 1 51 MET QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 54 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 55 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.098 0 0 1 55 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 PHE QB 11 no 10.0 100.0 0.006 0.006 0.000 13 6 no 0.000 0 0 1 58 ASN QB 37 no 95.0 95.0 0.054 0.057 0.003 4 2 no 0.147 0 0 1 58 ASN QD 67 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 59 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 61 GLN QB 16 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 61 GLN QG 24 no 45.0 96.1 0.083 0.086 0.003 6 1 no 0.235 0 0 1 62 LEU QB 10 no 100.0 100.0 0.197 0.197 0.000 13 4 no 0.000 0 0 1 62 LEU QD 4 no 100.0 100.0 3.664 3.666 0.001 21 8 no 0.088 0 0 1 64 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 64 LEU QD 5 no 100.0 100.0 6.488 6.492 0.003 18 5 no 0.130 0 0 1 66 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 67 ASP QB 15 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.130 0 0 1 68 ILE QG 23 no 50.0 100.0 0.005 0.005 0.000 6 1 no 0.000 0 0 1 69 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0 1 71 ARG QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 72 GLY QA 47 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.190 0 0 1 73 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0 1 73 LYS QG 45 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.200 0 0 1 74 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 75 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0 1 75 LYS QG 43 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.196 0 0 1 79 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 80 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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