NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
579243 | 2met | 19531 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2met save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 57 _Stereo_assign_list.Swap_count 3 _Stereo_assign_list.Swap_percentage 5.3 _Stereo_assign_list.Deassign_count 15 _Stereo_assign_list.Deassign_percentage 26.3 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 324.882 _Stereo_assign_list.Total_e_high_states 686.806 _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 6 GLU QB 15 yes 100.0 16.6 3.162 19.030 15.868 3 1 yes 3.622 20 30 1 6 GLU QG 33 no 100.0 31.9 8.903 27.925 19.022 2 1 yes 3.759 20 20 1 7 ILE QG 6 no 100.0 99.5 3.120 3.135 0.015 5 0 no 0.134 0 0 1 8 ILE QG 57 no 100.0 100.0 0.946 0.946 0.000 1 0 no 0.000 0 0 1 10 LEU QB 27 no 100.0 100.0 0.996 0.996 0.000 2 0 no 0.000 0 0 1 10 LEU QD 18 no 100.0 52.1 19.677 37.778 18.101 3 2 yes 3.293 20 20 1 11 GLU QB 26 no 100.0 100.0 1.250 1.250 0.000 2 0 no 0.000 0 0 1 11 GLU QG 56 no 100.0 100.0 0.282 0.282 0.000 1 0 no 0.000 0 0 1 12 GLY QA 32 no 100.0 100.0 2.094 2.094 0.000 2 1 no 0.000 0 0 1 15 VAL QG 3 no 100.0 64.6 53.579 83.000 29.421 8 1 yes 4.042 20 20 1 18 MET QB 55 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.041 0 0 1 22 LEU QB 54 no 50.0 100.0 0.084 0.084 0.000 1 0 no 0.000 0 0 1 24 LEU QD 53 no 50.0 4.1 1.104 26.631 25.527 1 0 yes 6.193 10 10 1 25 VAL QG 52 no 90.0 100.0 0.383 0.383 0.000 1 0 no 0.000 0 0 1 26 ILE QG 51 no 80.0 100.0 0.582 0.582 0.000 1 0 no 0.006 0 0 1 28 LEU QB 25 no 100.0 100.0 1.588 1.588 0.000 2 0 no 0.000 0 0 1 28 LEU QD 12 no 100.0 100.0 8.955 8.955 0.000 3 0 no 0.006 0 0 1 31 VAL QG 9 no 100.0 100.0 12.472 12.472 0.000 4 0 no 0.000 0 0 1 33 ARG QB 50 no 90.0 100.0 1.741 1.741 0.000 1 0 no 0.000 0 0 2 6 GLU QB 14 yes 100.0 16.7 3.175 19.039 15.864 3 1 yes 3.622 20 30 2 6 GLU QG 31 no 100.0 31.7 8.833 27.864 19.031 2 1 yes 3.760 20 20 2 7 ILE QG 5 no 100.0 99.5 3.137 3.151 0.015 5 0 no 0.135 0 0 2 8 ILE QG 49 no 100.0 100.0 0.945 0.945 0.000 1 0 no 0.000 0 0 2 10 LEU QB 24 no 100.0 100.0 0.995 0.995 0.000 2 0 no 0.000 0 0 2 10 LEU QD 17 no 100.0 52.1 19.714 37.823 18.109 3 2 yes 3.298 20 20 2 11 GLU QB 23 no 100.0 100.0 1.240 1.240 0.000 2 0 no 0.000 0 0 2 11 GLU QG 48 no 100.0 100.0 0.286 0.286 0.000 1 0 no 0.000 0 0 2 12 GLY QA 30 no 100.0 100.0 2.108 2.108 0.000 2 1 no 0.000 0 0 2 15 VAL QG 2 no 100.0 64.6 53.387 82.667 29.280 8 1 yes 3.983 20 20 2 18 MET QB 47 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.029 0 0 2 22 LEU QB 46 no 50.0 100.0 0.067 0.067 0.000 1 0 no 0.000 0 0 2 24 LEU QD 45 no 50.0 2.8 0.767 27.327 26.560 1 0 yes 6.168 10 10 2 25 VAL QG 44 no 90.0 100.0 0.354 0.354 0.000 1 0 no 0.000 0 0 2 26 ILE QG 43 no 80.0 100.0 0.560 0.560 0.000 1 0 no 0.002 0 0 2 28 LEU QB 22 no 100.0 100.0 1.565 1.565 0.000 2 0 no 0.000 0 0 2 28 LEU QD 11 no 100.0 100.0 8.980 8.980 0.000 3 0 no 0.006 0 0 2 31 VAL QG 8 no 100.0 100.0 12.457 12.457 0.000 4 0 no 0.001 0 0 2 33 ARG QB 42 no 90.0 100.0 1.755 1.755 0.000 1 0 no 0.000 0 0 3 6 GLU QB 13 yes 100.0 16.9 3.211 19.027 15.816 3 1 yes 3.618 20 30 3 6 GLU QG 29 no 100.0 31.7 8.854 27.896 19.042 2 1 yes 3.762 20 20 3 7 ILE QG 4 no 100.0 99.5 3.140 3.155 0.015 5 0 no 0.136 0 0 3 8 ILE QG 41 no 100.0 100.0 0.945 0.945 0.000 1 0 no 0.000 0 0 3 10 LEU QB 21 no 100.0 100.0 0.997 0.997 0.000 2 0 no 0.000 0 0 3 10 LEU QD 16 no 100.0 52.0 19.691 37.883 18.192 3 2 yes 3.298 20 20 3 11 GLU QB 20 no 100.0 100.0 1.242 1.242 0.000 2 0 no 0.000 0 0 3 11 GLU QG 40 no 100.0 100.0 0.285 0.285 0.000 1 0 no 0.000 0 0 3 12 GLY QA 28 no 100.0 100.0 2.113 2.113 0.000 2 1 no 0.000 0 0 3 15 VAL QG 1 no 100.0 64.7 53.629 82.918 29.289 8 1 yes 3.983 20 20 3 18 MET QB 39 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.032 0 0 3 22 LEU QB 38 no 60.0 100.0 0.102 0.102 0.000 1 0 no 0.000 0 0 3 24 LEU QD 37 no 50.0 3.0 0.802 26.518 25.716 1 0 yes 6.145 10 10 3 25 VAL QG 36 no 90.0 100.0 0.352 0.352 0.000 1 0 no 0.000 0 0 3 26 ILE QG 35 no 90.0 100.0 0.573 0.573 0.000 1 0 no 0.001 0 0 3 28 LEU QB 19 no 100.0 100.0 1.545 1.545 0.000 2 0 no 0.000 0 0 3 28 LEU QD 10 no 100.0 100.0 8.934 8.934 0.000 3 0 no 0.005 0 0 3 31 VAL QG 7 no 100.0 100.0 12.492 12.492 0.000 4 0 no 0.000 0 0 3 33 ARG QB 34 no 90.0 100.0 1.769 1.769 0.000 1 0 no 0.004 0 0 stop_ save_
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