NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
443233 | 2kef | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kef save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 31 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 3.2 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 1.655 _Stereo_assign_list.Total_e_high_states 32.914 _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 4 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 5 PRO QB 13 no 100.0 100.0 0.000 0.000 0.000 4 3 no 0.059 0 0 1 5 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0 1 5 PRO QG 14 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 6 ILE QG 21 no 15.0 99.9 0.141 0.141 0.000 3 1 no 0.059 0 0 1 7 CYS QB 18 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.046 0 0 1 8 ILE QG 8 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 9 PHE QB 23 no 100.0 100.0 0.659 0.659 0.000 3 2 no 0.000 0 0 1 9 PHE QD 11 no 100.0 79.1 5.392 6.817 1.424 5 2 yes 1.698 10 10 1 9 PHE QE 22 no 100.0 100.0 5.286 5.286 0.000 3 2 no 0.000 0 0 1 10 CYS QB 6 no 100.0 100.0 4.768 4.769 0.001 6 2 no 0.050 0 0 1 11 CYS QB 4 no 100.0 99.3 1.007 1.014 0.007 6 1 no 0.088 0 0 1 12 GLY QA 25 no 100.0 100.0 0.416 0.416 0.000 2 0 no 0.000 0 0 1 13 CYS QB 3 no 100.0 99.8 2.157 2.161 0.005 6 1 no 0.108 0 0 1 14 CYS QB 20 no 100.0 99.7 2.147 2.154 0.007 3 1 no 0.112 0 0 1 15 HIS QB 12 no 100.0 100.0 0.043 0.043 0.000 4 0 no 0.000 0 0 1 16 ARG QB 10 no 100.0 98.9 2.322 2.347 0.025 5 2 no 0.182 0 0 1 16 ARG QD 27 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0 1 16 ARG QG 29 no 95.0 97.4 0.002 0.002 0.000 2 2 no 0.111 0 0 1 17 SER QB 17 no 95.0 98.3 0.240 0.245 0.004 3 0 no 0.212 0 0 1 18 LYS QB 16 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.160 0 0 1 19 CYS QB 1 no 100.0 97.9 4.671 4.770 0.099 8 1 no 0.273 0 0 1 20 GLY QA 2 no 100.0 85.9 0.021 0.024 0.003 6 0 no 0.087 0 0 1 21 MET QB 5 no 100.0 95.9 0.051 0.054 0.002 6 2 no 0.058 0 0 1 21 MET QG 9 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0 1 22 CYS QB 19 no 100.0 97.6 0.646 0.662 0.016 3 1 no 0.117 0 0 1 23 CYS QB 7 no 100.0 95.3 1.208 1.268 0.060 5 0 no 0.239 0 0 1 24 LYS QB 15 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 24 LYS QD 28 no 45.0 100.0 0.035 0.035 0.000 2 2 no 0.000 0 0 1 24 LYS QE 31 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 24 LYS QG 30 no 55.0 100.0 0.043 0.043 0.000 1 1 no 0.000 0 0 stop_ save_
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