NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
555572 | 2lqu | 18329 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lqu save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 55 _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 10 _Stereo_assign_list.Total_e_low_states 0.658 _Stereo_assign_list.Total_e_high_states 4.091 _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 12 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 14 ARG QD 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 14 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 ASP QB 23 no 40.0 86.1 0.307 0.356 0.050 5 2 no 0.408 0 0 1 21 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 22 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 24 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 LYS QG 50 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.209 0 0 1 29 ASP QB 28 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0 1 32 LEU QB 18 no 100.0 0.0 0.000 0.006 0.006 6 4 no 0.230 0 0 1 32 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 35 VAL QG 9 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.118 0 0 1 36 ASN QB 27 no 100.0 0.0 0.000 0.028 0.028 4 0 no 0.419 0 0 1 49 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 LEU QD 17 no 100.0 0.0 0.000 0.025 0.025 6 0 no 0.329 0 0 1 57 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 65 VAL QG 1 no 100.0 86.2 0.531 0.616 0.085 24 6 no 0.408 0 0 1 68 LYS QG 22 no 10.0 32.4 0.020 0.061 0.041 5 0 no 0.394 0 0 1 69 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 VAL QG 5 no 100.0 0.0 0.000 0.017 0.017 12 0 no 0.368 0 0 1 74 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0 1 80 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.028 0 0 1 81 LYS QB 15 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.142 0 0 1 82 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 84 GLY QA 11 no 100.0 0.0 0.000 0.008 0.008 8 4 no 0.222 0 0 1 86 SER QB 43 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.097 0 0 1 93 TYR QB 55 no 80.0 92.4 0.962 1.041 0.079 1 0 no 0.473 0 0 1 94 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 95 LEU QB 21 no 100.0 93.9 1.546 1.646 0.100 5 0 no 0.402 0 0 1 95 LEU QD 14 no 0.0 0.0 0.000 0.076 0.076 6 0 no 0.451 0 0 1 97 PHE QB 26 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.191 0 0 1 101 LYS QG 41 no 0.0 0.0 0.000 0.025 0.025 2 0 no 0.382 0 0 1 102 PRO QB 20 no 100.0 100.0 0.002 0.002 0.000 5 0 no 0.105 0 0 1 103 LEU QD 25 no 0.0 0.0 0.000 0.016 0.016 4 0 no 0.214 0 0 1 106 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.029 0 0 1 115 VAL QG 24 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.250 0 0 1 117 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 120 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 120 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0 1 123 PRO QD 54 no 100.0 100.0 0.048 0.048 0.000 1 0 no 0.353 0 0 1 124 PRO QG 19 no 100.0 100.0 0.019 0.019 0.000 5 0 no 0.251 0 0 1 130 VAL QG 2 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.073 0 0 1 131 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 139 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 140 LYS QD 36 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.115 0 0 1 140 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0 1 141 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 144 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 149 TYR QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 152 LEU QD 3 no 100.0 0.0 0.000 0.026 0.026 12 0 no 0.270 0 0 1 153 LYS QE 33 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.137 0 0 1 162 ASP QB 32 no 100.0 0.0 0.000 0.027 0.027 2 0 no 0.332 0 0 1 163 GLU QG 31 no 0.0 0.0 0.000 0.014 0.014 2 0 no 0.269 0 0 stop_ save_
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