NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
380914 | 1ipg | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ipg save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 29 _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 1 _Stereo_assign_list.Total_e_low_states 0.065 _Stereo_assign_list.Total_e_high_states 17.003 _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 14 LYS QB 17 no 100.0 100.0 0.003 0.003 0.000 8 0 no 0.000 0 0 1 16 LYS QB 16 no 100.0 100.0 0.220 0.220 0.000 10 0 no 0.000 0 0 1 17 PHE QB 5 no 100.0 100.0 0.212 0.212 0.000 12 0 no 0.000 0 0 1 18 TYR QB 15 no 100.0 99.0 0.146 0.148 0.001 10 0 no 0.038 0 0 1 20 LYS QB 14 no 100.0 100.0 0.036 0.036 0.000 10 0 no 0.002 0 0 1 21 ASP QB 28 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 24 PHE QB 21 no 100.0 100.0 0.030 0.030 0.000 7 0 no 0.000 0 0 1 26 LEU QB 7 no 100.0 99.9 3.446 3.448 0.002 11 0 no 0.043 0 0 1 27 MET QB 6 no 100.0 99.6 0.476 0.478 0.002 11 0 no 0.044 0 0 1 28 LEU QB 20 no 100.0 98.9 0.287 0.291 0.003 7 0 no 0.055 0 0 1 31 ASP QB 24 no 100.0 97.4 0.023 0.024 0.001 6 0 no 0.025 0 0 1 34 TYR QB 13 no 100.0 99.9 0.430 0.430 0.001 10 0 no 0.023 0 0 1 36 GLU QB 2 no 100.0 0.0 0.000 0.025 0.025 13 0 no 0.158 0 0 1 37 LEU QB 4 no 100.0 100.0 0.067 0.067 0.000 12 0 no 0.000 0 0 1 38 ARG QB 3 no 100.0 99.6 0.510 0.512 0.002 12 0 no 0.044 0 0 1 44 ARG QB 19 no 100.0 100.0 0.003 0.003 0.000 7 0 no 0.000 0 0 1 46 ASP QB 27 no 100.0 100.0 0.786 0.787 0.000 5 0 no 0.014 0 0 1 49 ASN QB 12 no 100.0 99.8 2.293 2.296 0.004 10 0 no 0.056 0 0 1 52 LEU QB 1 no 100.0 99.6 1.443 1.449 0.006 19 0 no 0.067 0 0 1 53 GLN QB 11 no 100.0 100.0 1.337 1.337 0.000 10 0 no 0.000 0 0 1 55 LYS QB 10 no 100.0 100.0 1.212 1.212 0.000 10 0 no 0.000 0 0 1 58 ASP QB 18 no 100.0 100.0 0.051 0.051 0.000 7 0 no 0.000 0 0 1 60 SER QB 26 no 100.0 99.9 0.507 0.508 0.000 5 0 no 0.020 0 0 1 63 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 67 ASP QB 23 no 100.0 100.0 0.837 0.837 0.000 6 0 no 0.000 0 0 1 69 GLN QB 9 no 100.0 100.0 0.004 0.004 0.000 10 0 no 0.044 0 0 1 79 LYS QB 29 no 100.0 100.0 2.078 2.078 0.000 4 0 no 0.000 0 0 1 83 HIS QB 8 no 100.0 97.0 0.340 0.351 0.010 10 0 no 0.102 0 0 1 84 ASP QB 22 no 100.0 95.4 0.161 0.168 0.008 6 0 no 0.088 0 0 stop_ save_
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