NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
436716 | 2k1k | 15728 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k1k save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 60 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 12 _Stereo_assign_list.Total_e_low_states 0.280 _Stereo_assign_list.Total_e_high_states 84.648 _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 2 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 3 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 6 ARG QB 4 no 100.0 99.2 1.930 1.946 0.016 17 9 no 0.164 0 0 1 6 ARG QD 24 no 100.0 97.8 0.208 0.213 0.005 10 8 no 0.095 0 0 1 6 ARG QG 23 no 100.0 98.3 0.581 0.592 0.010 10 8 no 0.095 0 0 1 7 GLY QA 48 no 100.0 91.3 0.105 0.115 0.010 4 0 no 0.202 0 0 1 8 LEU QB 18 no 100.0 100.0 0.194 0.194 0.000 11 4 no 0.000 0 0 1 8 LEU QD 14 no 100.0 99.4 3.985 4.010 0.026 14 6 no 0.164 0 0 1 10 GLY QA 26 no 100.0 99.9 4.402 4.408 0.006 9 1 no 0.066 0 0 1 11 GLY QA 28 no 100.0 99.8 3.400 3.406 0.006 8 2 no 0.086 0 0 1 12 GLU QB 8 no 100.0 99.9 2.817 2.821 0.004 15 4 no 0.059 0 0 1 12 GLU QG 10 no 100.0 99.3 0.983 0.989 0.007 14 4 no 0.089 0 0 1 14 VAL QG 6 no 100.0 99.8 10.362 10.382 0.021 16 3 no 0.110 0 0 1 16 VAL QG 2 no 100.0 99.9 6.884 6.890 0.006 19 1 no 0.088 0 0 1 18 PHE QB 16 no 100.0 99.7 3.724 3.736 0.011 12 2 no 0.110 0 0 1 19 GLY QA 38 no 100.0 99.4 0.072 0.073 0.000 5 2 no 0.034 0 0 1 20 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 14 5 no 0.000 0 0 1 20 LEU QD 20 no 100.0 100.0 2.457 2.458 0.000 10 5 no 0.015 0 0 1 21 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 26 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 27 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 LEU QD 59 no 58.3 96.8 0.004 0.004 0.000 1 0 no 0.031 0 0 1 28 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0 1 32 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 33 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0 1 34 ARG QB 46 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.179 0 0 1 34 ARG QD 45 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.216 0 0 1 36 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 37 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 2 2 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 3 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 6 ARG QB 3 no 100.0 99.0 1.955 1.975 0.020 17 9 no 0.218 0 0 2 6 ARG QD 22 no 100.0 97.9 0.210 0.214 0.005 10 8 no 0.092 0 0 2 6 ARG QG 21 no 100.0 98.3 0.583 0.593 0.010 10 8 no 0.092 0 0 2 7 GLY QA 43 no 100.0 89.1 0.097 0.108 0.012 4 0 no 0.211 0 0 2 8 LEU QB 17 no 100.0 100.0 0.195 0.195 0.000 11 4 no 0.000 0 0 2 8 LEU QD 13 no 100.0 99.3 4.090 4.121 0.031 14 6 no 0.218 0 0 2 10 GLY QA 25 no 100.0 99.9 4.411 4.418 0.006 9 1 no 0.068 0 0 2 11 GLY QA 27 no 100.0 99.8 3.404 3.410 0.006 8 2 no 0.082 0 0 2 12 GLU QB 7 no 100.0 99.9 2.821 2.824 0.004 15 4 no 0.063 0 0 2 12 GLU QG 9 no 100.0 99.4 0.968 0.974 0.006 14 4 no 0.093 0 0 2 14 VAL QG 5 no 100.0 99.8 10.358 10.379 0.020 16 3 no 0.100 0 0 2 16 VAL QG 1 no 100.0 99.9 6.937 6.942 0.005 19 1 no 0.077 0 0 2 18 PHE QB 15 no 100.0 99.7 3.692 3.703 0.011 12 2 no 0.100 0 0 2 19 GLY QA 37 no 100.0 99.5 0.076 0.076 0.000 5 2 no 0.033 0 0 2 20 LEU QB 11 no 8.3 100.0 0.000 0.000 0.000 14 5 no 0.000 0 0 2 20 LEU QD 19 no 100.0 100.0 2.461 2.461 0.000 10 5 no 0.014 0 0 2 21 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 23 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 2 26 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 2 27 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 27 LEU QD 57 no 16.7 75.6 0.001 0.001 0.000 1 0 no 0.032 0 0 2 28 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 2 32 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 2 33 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0 2 34 ARG QB 41 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.097 0 0 2 34 ARG QD 40 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.166 0 0 2 36 ARG QG 39 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.183 0 0 2 37 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 stop_ save_
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