NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
424345 | 2fxy | 7012 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2fxy save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 28 _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 15 _Stereo_assign_list.Total_e_low_states 0.008 _Stereo_assign_list.Total_e_high_states 36.760 _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 PRO QB 20 no 100.0 100.0 0.307 0.307 0.000 3 0 no 0.000 0 0 1 2 PRO QD 18 no 100.0 100.0 2.750 2.750 0.001 4 3 no 0.029 0 0 1 2 PRO QG 17 no 100.0 100.0 0.005 0.005 0.000 4 2 no 0.070 0 0 1 3 GLU QB 12 no 100.0 100.0 2.075 2.076 0.001 6 1 no 0.029 0 0 1 3 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 5 SER QB 11 no 73.3 100.0 0.004 0.004 0.000 6 0 no 0.000 0 0 1 7 PHE QB 6 no 100.0 99.7 0.264 0.265 0.001 8 2 no 0.032 0 0 1 7 PHE QD 8 no 100.0 100.0 17.711 17.711 0.000 8 4 no 0.004 0 0 1 7 PHE QE 22 no 100.0 100.0 0.262 0.262 0.000 2 2 no 0.000 0 0 1 9 LYS QB 3 no 100.0 100.0 1.136 1.136 0.000 9 0 no 0.011 0 0 1 9 LYS QE 28 no 46.7 100.0 0.137 0.137 0.000 1 1 no 0.000 0 0 1 9 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 10 LYS QB 4 no 100.0 99.9 4.483 4.486 0.003 9 2 no 0.062 0 0 1 10 LYS QE 25 no 33.3 100.0 0.348 0.348 0.000 1 0 no 0.001 0 0 1 10 LYS QG 16 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0 1 11 MET QB 2 no 100.0 99.8 0.802 0.804 0.001 10 1 no 0.040 0 0 1 11 MET QG 7 no 100.0 100.0 1.852 1.852 0.000 8 3 no 0.002 0 0 1 12 VAL QG 1 no 100.0 99.9 1.016 1.017 0.001 11 2 no 0.029 0 0 1 13 GLU QB 5 no 100.0 100.0 0.001 0.001 0.000 8 2 no 0.029 0 0 1 13 GLU QG 14 no 26.7 100.0 0.001 0.001 0.000 5 1 no 0.000 0 0 1 14 ASN QB 15 no 13.3 100.0 0.011 0.011 0.000 4 0 no 0.000 0 0 1 14 ASN QD 27 no 86.7 100.0 1.311 1.311 0.000 1 1 no 0.002 0 0 1 16 LYS QB 21 no 100.0 100.0 0.429 0.429 0.000 2 0 no 0.005 0 0 1 16 LYS QE 24 no 46.7 100.0 0.438 0.438 0.000 1 0 no 0.001 0 0 1 17 LYS QB 10 no 100.0 100.0 0.336 0.336 0.000 6 0 no 0.000 0 0 1 17 LYS QD 13 no 100.0 100.0 0.910 0.910 0.000 5 0 no 0.000 0 0 1 17 LYS QG 23 no 20.0 100.0 0.051 0.051 0.000 1 0 no 0.000 0 0 1 18 ILE QG 9 no 33.3 100.0 0.111 0.111 0.000 6 0 no 0.000 0 0 stop_ save_
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