NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
483101 | 1vd4 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1vd4 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 24 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 2 _Stereo_assign_list.Deassign_percentage 8.3 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 1.001 _Stereo_assign_list.Total_e_high_states 20.677 _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 16 LYS QB 6 no 100.0 100.0 0.144 0.144 0.000 22 4 no 0.000 0 0 1 17 CYS QB 2 no 100.0 99.6 1.612 1.619 0.007 32 4 no 0.105 0 0 1 19 VAL QG 10 no 100.0 100.0 0.020 0.020 0.000 19 4 no 0.205 0 0 1 20 CYS QB 15 no 100.0 95.0 1.868 1.967 0.099 11 2 no 0.383 0 0 1 21 SER QB 13 no 100.0 100.0 0.236 0.236 0.000 11 0 no 0.004 0 0 1 22 SER QB 5 no 100.0 100.0 0.223 0.223 0.000 23 2 no 0.000 0 0 1 24 PHE QB 3 no 100.0 100.0 1.899 1.899 0.000 25 6 no 0.000 0 0 1 26 ASP QB 12 no 100.0 100.0 1.395 1.396 0.001 13 0 no 0.065 0 0 1 28 GLU QB 4 no 100.0 100.0 1.983 1.983 0.000 24 4 no 0.044 0 0 1 30 ASN QD 23 no 95.0 87.8 0.061 0.069 0.008 3 0 no 0.778 0 3 1 31 GLN QE 24 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.267 0 0 1 32 LEU QB 9 no 100.0 73.7 0.766 1.040 0.274 19 4 yes 0.858 0 11 1 33 PHE QB 11 no 100.0 100.0 0.686 0.686 0.000 15 0 no 0.000 0 0 1 36 MET QB 16 no 100.0 49.7 0.598 1.202 0.604 10 0 yes 1.031 2 19 1 40 PHE QB 7 no 100.0 100.0 2.512 2.512 0.000 21 6 no 0.022 0 0 1 41 ARG QB 18 no 100.0 100.0 1.326 1.326 0.000 8 0 no 0.015 0 0 1 44 PHE QB 17 no 100.0 100.0 0.025 0.025 0.000 9 0 no 0.000 0 0 1 45 CYS QB 14 no 100.0 100.0 0.523 0.523 0.000 11 2 no 0.000 0 0 1 46 HIS QB 20 no 100.0 100.0 0.379 0.379 0.000 7 0 no 0.000 0 0 1 49 VAL QG 1 no 100.0 100.0 0.772 0.772 0.000 55 6 no 0.000 0 0 1 50 GLU QB 22 no 100.0 100.0 0.564 0.564 0.000 5 0 no 0.000 0 0 1 52 ASP QB 8 no 100.0 100.0 1.081 1.081 0.000 20 4 no 0.013 0 0 1 53 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 56 MET QB 19 no 100.0 100.0 1.002 1.002 0.000 7 0 no 0.012 0 0 stop_ save_
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