NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
393639 | 1qqv | 4428 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1qqv save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 36 _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 1 _Stereo_assign_list.Total_e_low_states 1.002 _Stereo_assign_list.Total_e_high_states 62.896 _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 4 LEU QD 26 no 100.0 100.0 0.000 0.000 0.000 9 2 no 0.004 0 0 1 7 PHE QB 18 no 100.0 96.1 0.016 0.016 0.001 13 5 no 0.025 0 0 1 8 PRO QB 21 no 100.0 99.5 1.967 1.978 0.011 12 2 no 0.093 0 0 1 11 VAL QG 8 no 100.0 99.7 9.417 9.445 0.028 21 6 no 0.133 0 0 1 12 LEU QB 10 no 100.0 96.0 1.791 1.867 0.075 17 5 no 0.164 0 0 1 12 LEU QD 2 no 100.0 98.6 2.407 2.441 0.034 31 16 no 0.119 0 0 1 13 VAL QG 33 no 100.0 100.0 0.008 0.008 0.000 7 0 no 0.091 0 0 1 20 LEU QB 22 no 100.0 86.5 0.507 0.586 0.079 11 5 no 0.265 0 0 1 20 LEU QD 3 no 100.0 99.9 16.605 16.617 0.012 29 8 no 0.080 0 0 1 21 PRO QB 15 no 100.0 100.0 0.106 0.106 0.000 13 2 no 0.000 0 0 1 24 VAL QG 1 no 100.0 99.9 11.565 11.572 0.007 34 14 no 0.080 0 0 1 27 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 28 ARG QB 25 no 100.0 100.0 0.258 0.258 0.000 9 0 no 0.008 0 0 1 31 ASN QB 20 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.046 0 0 1 32 HIS QB 17 no 100.0 100.0 0.187 0.187 0.000 13 5 no 0.006 0 0 1 33 LEU QB 16 no 100.0 68.8 0.026 0.038 0.012 13 4 no 0.108 0 0 1 33 LEU QD 7 no 100.0 43.6 0.004 0.008 0.005 24 7 no 0.052 0 0 1 37 ASP QB 13 no 100.0 5.0 0.010 0.209 0.199 14 3 no 0.304 0 0 1 38 PHE QB 32 no 100.0 99.9 1.943 1.946 0.002 7 0 no 0.048 0 0 1 41 VAL QG 5 no 100.0 99.6 7.516 7.543 0.027 25 1 no 0.165 0 0 1 42 PHE QB 19 no 100.0 0.0 0.000 0.053 0.053 12 1 no 0.231 0 0 1 44 MET QB 31 no 100.0 100.0 0.298 0.298 0.000 8 0 no 0.000 0 0 1 46 ARG QB 30 no 100.0 87.6 0.521 0.595 0.074 8 0 no 0.271 0 0 1 49 PHE QB 12 no 100.0 97.2 0.206 0.212 0.006 14 0 no 0.072 0 0 1 51 ASN QB 24 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.019 0 0 1 52 LEU QB 27 no 100.0 1.7 0.001 0.039 0.038 9 3 no 0.195 0 0 1 52 LEU QD 4 no 100.0 99.7 1.788 1.794 0.005 27 8 no 0.060 0 0 1 53 PRO QB 9 no 100.0 0.0 0.000 0.033 0.033 17 0 no 0.181 0 0 1 53 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0 1 55 TRP QB 29 no 100.0 96.3 1.395 1.450 0.054 8 0 no 0.233 0 0 1 57 GLN QB 34 no 100.0 0.0 0.000 0.038 0.038 6 0 no 0.195 0 0 1 58 GLN QB 23 no 100.0 83.6 0.701 0.838 0.137 10 0 no 0.370 0 0 1 60 LEU QB 14 no 100.0 94.1 0.610 0.648 0.038 14 6 no 0.189 0 0 1 60 LEU QD 6 no 100.0 99.8 1.153 1.155 0.002 25 7 no 0.049 0 0 1 63 GLU QB 28 no 100.0 100.0 0.857 0.858 0.000 8 0 no 0.016 0 0 1 67 PHE QB 11 no 100.0 49.3 0.028 0.056 0.028 14 0 no 0.169 0 0 stop_ save_
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