NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
436313 | 2k10 | 15665 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k10 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 29 _Stereo_assign_list.Swap_count 12 _Stereo_assign_list.Swap_percentage 41.4 _Stereo_assign_list.Deassign_count 24 _Stereo_assign_list.Deassign_percentage 82.8 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 262.577 _Stereo_assign_list.Total_e_high_states 385.188 _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 GLY QA 29 no 100.0 0.0 0.000 0.249 0.249 2 0 no 0.744 0 8 1 2 ILE QG 26 no 100.0 24.9 0.539 2.164 1.625 4 0 yes 1.323 20 20 1 3 LEU QB 13 no 65.0 32.3 1.001 3.097 2.096 9 0 yes 1.894 7 34 1 3 LEU QD 15 no 65.0 33.6 2.620 7.793 5.172 9 1 yes 1.785 5 43 1 4 SER QB 27 yes 100.0 96.9 1.596 1.646 0.051 3 0 no 0.228 0 0 1 5 SER QB 16 yes 100.0 38.9 2.417 6.211 3.794 9 2 yes 1.793 20 54 1 7 LYS QG 18 yes 100.0 47.1 1.354 2.874 1.520 8 0 yes 1.435 20 20 1 9 VAL QG 3 yes 100.0 59.3 1.952 3.294 1.342 19 1 yes 1.171 12 22 1 11 LYS QG 21 yes 100.0 73.3 1.288 1.757 0.470 5 0 yes 1.687 3 4 1 13 VAL QG 6 no 100.0 3.9 0.675 17.249 16.574 17 4 yes 1.927 57 95 1 16 ASP QB 5 no 95.0 4.1 0.812 19.847 19.035 17 4 yes 3.130 98 141 1 17 LEU QB 19 yes 100.0 72.3 1.287 1.781 0.494 7 0 yes 0.639 0 20 1 17 LEU QD 22 no 100.0 98.8 3.118 3.156 0.038 5 1 no 0.229 0 0 1 19 GLY QA 1 yes 100.0 53.8 53.939 100.341 46.402 22 6 yes 2.967 210 237 1 20 LYS QB 14 no 100.0 74.5 6.844 9.185 2.341 9 1 yes 1.158 13 59 1 20 LYS QD 25 no 65.0 13.0 0.715 5.505 4.790 4 0 yes 2.335 40 40 1 20 LYS QG 24 no 35.0 8.7 0.187 2.143 1.956 4 0 yes 1.619 13 35 1 21 LEU QB 17 no 100.0 100.0 1.242 1.242 0.000 8 0 no 0.000 0 0 1 22 LEU QB 12 no 100.0 23.1 3.568 15.418 11.850 11 3 yes 2.481 59 100 1 23 GLU QB 4 yes 75.0 3.6 0.765 21.010 20.245 19 6 yes 2.348 98 140 1 23 GLU QG 9 yes 100.0 13.3 0.845 6.355 5.509 14 4 yes 1.885 51 61 1 25 LEU QB 11 no 100.0 52.2 8.804 16.864 8.060 11 2 yes 1.669 60 140 1 25 LEU QD 2 yes 100.0 13.7 8.112 59.344 51.233 21 8 yes 4.258 123 173 1 27 CYS QB 7 no 100.0 22.6 3.998 17.675 13.677 15 2 yes 2.336 82 106 1 28 LYS QB 8 no 100.0 3.4 1.246 36.380 35.134 14 4 yes 3.136 66 85 1 28 LYS QD 28 yes 100.0 47.9 6.845 14.281 7.436 3 1 yes 2.379 20 20 1 29 ILE QG 10 yes 100.0 82.7 3.698 4.470 0.772 13 0 yes 0.685 0 23 1 31 GLY QA 20 no 100.0 85.1 1.882 2.210 0.328 5 0 no 0.987 0 1 1 32 CYS QB 23 no 90.0 76.7 1.263 1.648 0.384 4 0 yes 1.699 2 4 stop_ save_
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