NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
613890 | 5u4k | 26867 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5u4k save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 34 _Stereo_assign_list.Swap_count 5 _Stereo_assign_list.Swap_percentage 14.7 _Stereo_assign_list.Deassign_count 8 _Stereo_assign_list.Deassign_percentage 23.5 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 53.467 _Stereo_assign_list.Total_e_high_states 77.243 _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 TRP QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 7 HIS QB 14 no 80.0 23.6 0.013 0.054 0.041 6 0 no 0.358 0 0 1 8 GLU QB 5 no 100.0 18.6 6.429 34.554 28.125 8 0 yes 5.767 20 20 1 9 HIS QB 13 no 65.0 49.4 0.018 0.037 0.019 6 0 no 0.209 0 0 1 13 ASP QB 4 yes 100.0 98.0 0.106 0.108 0.002 8 0 no 0.078 0 0 1 14 LEU QB 7 no 55.0 22.4 0.032 0.145 0.113 7 0 no 0.570 0 4 1 15 ARG QB 15 no 100.0 46.0 0.088 0.191 0.103 5 0 no 0.331 0 0 1 16 SER QB 20 no 100.0 98.4 0.039 0.040 0.001 4 0 no 0.207 0 0 1 17 HIS QB 12 yes 100.0 75.3 0.791 1.050 0.260 6 0 no 0.524 0 5 1 20 HIS QB 1 yes 85.0 80.3 2.199 2.739 0.540 11 0 no 0.899 0 11 1 21 LYS QB 3 no 25.0 56.8 0.031 0.055 0.024 8 0 no 0.362 0 0 1 22 LEU QB 11 no 55.0 100.0 0.005 0.005 0.000 6 0 no 0.000 0 0 1 23 VAL QG 2 no 90.0 29.4 0.295 1.002 0.707 10 0 yes 0.673 0 20 1 24 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 3 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 2 3 PRO QG 32 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 2 6 PRO QB 17 no 70.0 84.4 0.068 0.080 0.012 5 2 no 0.282 0 0 2 6 PRO QD 31 no 60.0 18.7 0.002 0.008 0.007 2 2 no 0.192 0 0 2 7 ASN QB 19 no 95.0 83.3 0.346 0.416 0.070 4 0 no 0.544 0 2 2 9 LEU QB 24 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.093 0 0 2 13 ASP QB 28 no 95.0 43.1 0.062 0.145 0.082 2 0 no 0.399 0 0 2 14 GLU QB 18 yes 100.0 57.2 5.507 9.630 4.122 4 0 yes 4.957 8 33 2 15 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 2 16 PHE QB 23 no 95.0 10.0 0.819 8.168 7.349 3 0 yes 3.279 31 38 2 17 SER QB 10 no 100.0 26.3 1.101 4.194 3.093 6 0 yes 2.988 15 24 2 18 SER QB 9 yes 95.0 32.9 3.382 10.294 6.912 6 0 yes 3.187 20 35 2 21 ASP QB 27 no 75.0 60.9 0.055 0.090 0.035 2 0 no 0.411 0 0 2 22 MET QB 6 no 80.0 64.3 2.015 3.132 1.117 7 0 yes 1.165 7 27 2 24 PHE QB 26 no 95.0 97.3 0.156 0.160 0.004 2 0 no 0.294 0 0 2 27 LEU QB 8 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 2 28 LEU QB 22 no 15.0 67.0 0.019 0.028 0.009 3 0 no 0.575 0 1 2 30 GLN QB 16 no 75.0 8.9 0.062 0.700 0.638 5 1 yes 0.807 0 30 2 30 GLN QG 30 no 70.0 61.7 0.134 0.216 0.083 2 1 no 0.003 0 0 2 32 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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