NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
377017 | 1g14 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1g14 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 19 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 5 _Stereo_assign_list.Deassign_percentage 26.3 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 4.324 _Stereo_assign_list.Total_e_high_states 65.410 _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 1 DG Q2' 15 no 100.0 99.8 3.958 3.967 0.009 2 0 no 0.109 0 0 1 2 DG Q2' 5 no 100.0 99.2 4.507 4.545 0.038 5 0 no 0.161 0 0 1 3 DC Q2' 4 no 100.0 99.4 4.936 4.967 0.031 5 0 no 0.170 0 0 1 4 DA Q2' 14 no 100.0 100.0 2.922 2.922 0.000 2 0 no 0.028 0 0 1 5 DA Q2' 19 no 90.0 88.3 0.027 0.030 0.004 1 0 no 0.093 0 0 1 6 DG Q2' 18 no 100.0 99.8 2.547 2.552 0.005 1 0 no 0.108 0 0 1 9 DA Q2' 13 no 100.0 99.8 3.979 3.989 0.010 2 0 no 0.144 0 0 1 10 DC Q2' 7 no 100.0 99.6 5.262 5.284 0.022 4 0 no 0.157 0 0 1 11 DG Q2' 12 no 100.0 99.8 2.116 2.119 0.003 2 0 no 0.099 0 0 1 12 DG Q2' 11 no 100.0 99.7 3.786 3.798 0.011 2 0 no 0.100 0 0 2 1 DC Q2' 1 no 100.0 100.0 5.882 5.883 0.001 7 0 no 0.050 0 0 2 2 DC Q2' 6 no 100.0 100.0 3.423 3.424 0.001 4 0 no 0.049 0 0 2 3 DG Q2' 2 no 100.0 75.1 4.417 5.881 1.464 6 0 yes 1.105 9 20 2 4 DT Q2' 3 no 100.0 92.4 4.452 4.820 0.368 5 0 yes 0.561 0 10 2 5 DT Q2' 10 no 100.0 88.9 2.857 3.212 0.355 2 0 yes 0.820 0 6 2 7 DC Q2' 17 no 100.0 21.6 0.262 1.215 0.953 1 0 yes 1.019 2 10 2 8 DT Q2' 9 no 100.0 54.6 1.234 2.262 1.028 2 0 yes 1.037 7 10 2 9 DT Q2' 8 no 100.0 99.4 3.534 3.556 0.022 3 0 no 0.128 0 0 2 11 DC Q2' 16 no 100.0 100.0 0.986 0.986 0.000 1 0 no 0.000 0 0 stop_ save_
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