NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
443611 | 2kf7 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kf7 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 38 _Stereo_assign_list.Swap_count 3 _Stereo_assign_list.Swap_percentage 7.9 _Stereo_assign_list.Deassign_count 4 _Stereo_assign_list.Deassign_percentage 10.5 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 2.613 _Stereo_assign_list.Total_e_high_states 32.480 _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' 13 no 100.0 99.5 0.057 0.057 0.000 13 3 no 0.047 0 0 1 1 DG Q2 38 no 100.0 100.0 1.523 1.524 0.001 1 0 no 0.049 0 0 1 2 DG Q2' 11 no 100.0 100.0 0.287 0.287 0.000 14 5 no 0.007 0 0 1 2 DG Q2 37 no 100.0 100.0 1.332 1.333 0.000 1 0 no 0.027 0 0 1 3 DG Q2' 4 no 100.0 99.8 2.578 2.584 0.006 18 5 no 0.473 0 0 1 3 DG Q2 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 DT Q2' 12 no 100.0 98.6 2.058 2.086 0.029 14 7 no 0.280 0 0 1 4 DT Q5' 5 yes 100.0 85.7 0.844 0.984 0.141 17 6 no 0.473 0 0 1 5 DT Q2' 7 no 100.0 100.0 0.943 0.943 0.000 15 4 no 0.019 0 0 1 5 DT Q5' 1 no 80.0 43.9 0.192 0.438 0.246 32 10 no 0.728 0 4 1 6 DA Q2' 14 no 100.0 99.5 0.658 0.662 0.004 13 4 no 0.104 0 0 1 6 DA Q5' 19 yes 90.0 92.9 0.339 0.365 0.026 10 6 no 0.511 0 1 1 8 DG Q2' 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 DG Q2 36 no 100.0 99.9 1.559 1.560 0.001 1 0 no 0.062 0 0 1 9 DG Q2' 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 DG Q2 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0 1 10 DT Q2' 3 no 100.0 77.4 1.322 1.708 0.386 20 4 yes 0.955 0 5 1 11 DT Q2' 10 no 100.0 99.7 0.514 0.515 0.001 14 4 no 0.204 0 0 1 11 DT Q5' 18 no 60.0 28.7 0.245 0.853 0.608 10 4 yes 0.978 0 19 1 12 DA Q2' 21 no 100.0 99.4 0.614 0.618 0.004 9 4 no 0.321 0 0 1 12 DA Q5' 2 no 70.0 56.9 1.181 2.075 0.894 25 12 yes 1.762 5 8 1 13 DG Q2' 22 no 100.0 99.4 0.923 0.929 0.006 8 0 no 0.134 0 0 1 13 DG Q5' 23 no 50.0 79.5 0.413 0.519 0.107 8 4 yes 1.628 8 17 1 14 DG Q2' 6 no 100.0 81.2 0.583 0.718 0.135 16 3 no 0.000 0 0 1 14 DG Q2 35 no 100.0 100.0 1.731 1.731 0.000 1 0 no 0.040 0 0 1 15 DG Q2' 17 no 100.0 100.0 0.193 0.193 0.000 10 2 no 0.004 0 0 1 15 DG Q2 34 no 100.0 100.0 1.823 1.823 0.000 1 0 no 0.024 0 0 1 16 DT Q2' 8 no 100.0 100.0 1.106 1.106 0.000 14 0 no 0.014 0 0 1 17 DT Q2' 20 no 100.0 99.9 0.839 0.840 0.001 9 0 no 0.057 0 0 1 18 DA Q2' 15 yes 80.0 89.3 0.120 0.135 0.014 11 1 no 0.258 0 0 1 18 DA Q6 33 no 100.0 100.0 1.211 1.212 0.000 1 0 no 0.034 0 0 1 19 DG Q2' 9 no 100.0 100.0 0.138 0.138 0.000 14 2 no 0.003 0 0 1 19 DG Q2 32 no 100.0 99.9 1.484 1.485 0.001 1 0 no 0.058 0 0 1 20 DG Q2' 24 no 100.0 100.0 0.069 0.069 0.000 5 2 no 0.630 0 1 1 20 DG Q2 31 no 100.0 100.0 1.369 1.370 0.000 1 0 no 0.040 0 0 1 21 DG Q2' 16 no 100.0 99.6 0.327 0.328 0.001 10 0 no 0.079 0 0 1 21 DG Q2 30 no 100.0 100.0 1.294 1.294 0.000 1 0 no 0.016 0 0 1 22 DT Q2' 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 stop_ save_
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