NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
573820 | 2mle | 19816 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mle save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 40 _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 0.047 _Stereo_assign_list.Total_e_high_states 4.370 _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 8 LEU QB 11 no 100.0 86.6 0.003 0.003 0.000 10 2 no 0.178 0 0 1 8 LEU QD 10 no 100.0 0.0 0.000 0.012 0.012 10 2 no 0.226 0 0 1 11 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 PHE QB 7 no 100.0 100.0 0.003 0.003 0.000 11 0 no 0.234 0 0 1 14 MET QB 21 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 15 PHE QB 14 no 65.0 98.9 0.156 0.157 0.002 9 0 no 0.121 0 0 1 17 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.084 0 0 1 20 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 22 TYR QB 3 no 95.0 100.0 0.487 0.487 0.000 13 0 no 0.057 0 0 1 24 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 26 ASP QB 13 no 70.0 95.6 0.112 0.117 0.005 9 0 no 0.229 0 0 1 28 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 28 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 32 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0 1 33 GLN QG 5 no 70.0 99.6 0.220 0.220 0.001 12 0 no 0.072 0 0 1 36 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 43 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 47 LEU QB 15 no 75.0 100.0 0.213 0.213 0.000 9 2 no 0.036 0 0 1 47 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 48 MET QB 20 no 45.0 89.7 0.010 0.011 0.001 5 0 no 0.123 0 0 1 48 MET QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 50 ASP QB 9 no 45.0 94.5 0.041 0.043 0.002 10 0 no 0.116 0 0 1 51 GLY QA 2 no 85.0 99.6 0.378 0.380 0.002 13 0 no 0.132 0 0 1 52 ASP QB 18 no 60.0 99.0 0.489 0.494 0.005 6 0 no 0.260 0 0 1 53 LYS QG 27 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.147 0 0 1 55 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 57 GLY QA 12 no 55.0 99.9 0.154 0.155 0.000 9 0 no 0.061 0 0 1 58 ARG QD 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 60 ASP QB 8 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.064 0 0 1 61 TYR QB 16 no 100.0 96.4 0.153 0.159 0.006 8 0 no 0.333 0 0 1 63 GLU QB 6 no 85.0 99.7 1.821 1.825 0.005 12 2 no 0.147 0 0 1 64 PHE QB 1 no 100.0 100.0 0.085 0.085 0.000 13 0 no 0.000 0 0 1 65 LEU QD 4 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.108 0 0 1 71 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 stop_ save_
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