NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
601673 | 2n7f | 25804 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n7f save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 34 _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 0.107 _Stereo_assign_list.Total_e_high_states 83.856 _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 ASP QB 17 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.093 0 0 1 3 CYS QB 8 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.032 0 0 1 4 GLN QB 10 no 100.0 99.4 1.222 1.229 0.008 11 3 no 0.125 0 0 1 4 GLN QE 11 no 100.0 99.8 4.251 4.257 0.007 10 5 no 0.125 0 0 1 4 GLN QG 7 no 100.0 99.8 0.356 0.357 0.001 12 1 no 0.072 0 0 1 5 GLU QB 22 no 100.0 99.9 1.554 1.556 0.002 4 0 no 0.081 0 0 1 5 GLU QG 12 no 100.0 98.6 0.616 0.625 0.009 9 1 no 0.163 0 0 1 6 LYS QE 24 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.080 0 0 1 6 LYS QG 4 no 100.0 98.7 2.442 2.475 0.032 18 0 no 0.222 0 0 1 7 TRP QB 15 no 100.0 100.0 2.066 2.066 0.000 7 0 no 0.022 0 0 1 8 GLU QG 13 no 100.0 99.9 2.205 2.207 0.002 8 1 no 0.115 0 0 1 9 TYR QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 10 CYS QB 18 no 100.0 99.7 2.031 2.036 0.006 5 0 no 0.116 0 0 1 11 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 18 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 20 CYS QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 CYS QB 14 no 100.0 99.9 3.071 3.074 0.003 8 3 no 0.069 0 0 1 22 PRO QB 25 no 100.0 100.0 0.478 0.478 0.000 3 0 no 0.021 0 0 1 22 PRO QD 6 no 100.0 99.7 1.606 1.611 0.005 15 8 no 0.106 0 0 1 22 PRO QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 GLY QA 34 no 100.0 100.0 0.826 0.827 0.000 2 1 no 0.044 0 0 1 24 LEU QB 5 no 100.0 98.8 0.735 0.744 0.009 17 8 no 0.121 0 0 1 24 LEU QD 1 no 100.0 99.9 23.747 23.761 0.014 37 13 no 0.127 0 0 1 25 ILE QG 28 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.115 0 0 1 26 CYS QB 16 no 100.0 99.9 1.432 1.434 0.001 6 0 no 0.061 0 0 1 27 GLY QA 27 no 100.0 99.9 0.370 0.370 0.000 2 0 no 0.057 0 0 1 28 PRO QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 PRO QG 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0 1 29 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 30 VAL QG 2 no 100.0 100.0 11.292 11.292 0.001 24 3 no 0.049 0 0 1 31 CYS QB 3 no 100.0 100.0 10.460 10.460 0.000 22 9 no 0.051 0 0 1 32 VAL QG 9 no 100.0 100.0 12.989 12.990 0.001 11 0 no 0.064 0 0 stop_ save_
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