NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
498674 | 2kus | 16745 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kus save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 42 _Stereo_assign_list.Swap_count 19 _Stereo_assign_list.Swap_percentage 45.2 _Stereo_assign_list.Deassign_count 4 _Stereo_assign_list.Deassign_percentage 9.5 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 7.348 _Stereo_assign_list.Total_e_high_states 68.787 _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 GLY QA 37 no 100.0 100.0 5.392 5.392 0.000 97 53 no 0.000 0 0 1 3 PRO QB 17 yes 100.0 99.8 0.519 0.520 0.001 142 42 no 0.033 0 0 1 3 PRO QD 23 yes 100.0 86.7 1.329 1.533 0.204 133 66 no 0.849 0 7 1 4 ASN QB 7 yes 100.0 100.0 0.882 0.882 0.000 167 55 no 0.199 0 0 1 4 ASN QD 3 yes 100.0 49.9 1.238 2.482 1.244 207 121 yes 0.915 0 34 1 5 GLY QA 40 yes 100.0 100.0 0.286 0.286 0.000 70 31 no 0.000 0 0 1 6 GLN QB 6 yes 100.0 98.9 5.767 5.832 0.065 177 89 no 0.003 0 0 1 6 GLN QE 4 no 100.0 65.2 3.418 5.243 1.826 203 119 no 0.000 0 0 1 6 GLN QG 10 no 100.0 100.0 3.020 3.020 0.000 153 68 no 0.006 0 0 1 8 GLY QA 38 no 100.0 100.0 0.060 0.060 0.000 93 53 no 0.246 0 0 1 9 PRO QB 9 yes 100.0 21.9 0.126 0.575 0.449 154 54 no 0.337 0 0 1 9 PRO QG 5 no 100.0 38.8 0.070 0.180 0.110 179 60 yes 0.585 0 20 1 10 GLY QA 25 no 100.0 86.7 0.049 0.056 0.007 128 59 no 0.238 0 0 1 11 TRP QB 14 yes 100.0 99.9 6.247 6.250 0.003 146 45 no 0.050 0 0 1 12 GLY QA 39 yes 100.0 99.8 0.160 0.161 0.000 73 39 no 0.050 0 0 1 13 GLY QA 41 no 100.0 99.7 0.226 0.227 0.001 60 25 no 0.045 0 0 1 14 CYS QB 24 yes 100.0 100.0 3.306 3.306 0.000 130 50 no 0.030 0 0 1 15 ARG QB 18 no 100.0 0.0 0.000 0.000 0.000 142 65 no 0.003 0 0 1 16 GLY QA 34 no 60.0 26.8 0.130 0.485 0.355 105 57 yes 0.916 0 12 1 17 GLY QA 28 no 40.0 19.7 0.005 0.025 0.020 116 49 no 0.251 0 0 1 18 LEU QB 8 no 100.0 78.2 5.737 7.341 1.603 165 87 no 0.090 0 0 1 18 LEU QD 20 no 100.0 100.0 2.434 2.434 0.000 139 67 no 0.000 0 0 1 19 CYS QB 35 yes 100.0 100.0 1.510 1.510 0.000 103 34 no 0.030 0 0 1 20 CYS QB 21 no 100.0 99.8 0.028 0.028 0.000 137 43 no 0.035 0 0 1 21 SER QB 42 yes 100.0 99.6 2.255 2.263 0.008 60 30 no 0.119 0 0 1 22 GLN QB 12 no 95.0 81.1 0.003 0.003 0.001 151 72 no 0.226 0 0 1 22 GLN QE 1 no 95.0 99.7 1.034 1.037 0.003 237 135 no 0.226 0 0 1 22 GLN QG 19 no 70.0 70.3 0.002 0.002 0.001 139 64 no 0.172 0 0 1 23 TYR QB 31 yes 100.0 100.0 0.212 0.212 0.000 109 43 no 0.000 0 0 1 24 GLY QA 13 yes 100.0 100.0 0.127 0.127 0.000 148 69 no 0.009 0 0 1 25 TYR QB 29 yes 100.0 99.9 3.181 3.183 0.002 111 34 no 0.049 0 0 1 26 CYS QB 16 no 100.0 99.2 5.481 5.528 0.046 144 58 no 0.205 0 0 1 27 GLY QA 11 no 75.0 84.5 0.033 0.039 0.006 152 54 no 0.105 0 0 1 28 SER QB 36 no 100.0 86.7 0.275 0.318 0.042 102 46 no 0.198 0 0 1 29 GLY QA 22 yes 100.0 99.4 0.536 0.539 0.003 137 74 no 0.073 0 0 1 30 PRO QB 15 yes 100.0 98.5 0.715 0.726 0.011 144 43 no 0.094 0 0 1 30 PRO QD 33 no 100.0 95.7 0.385 0.402 0.017 106 49 no 0.407 0 0 1 31 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 123 54 no 0.000 0 0 1 31 LYS QG 2 no 50.0 3.1 0.036 1.153 1.117 226 106 yes 1.512 10 17 1 32 TYR QB 27 yes 100.0 100.0 2.310 2.311 0.001 118 37 no 0.039 0 0 1 33 CYS QB 30 yes 100.0 99.8 2.905 2.912 0.007 109 39 no 0.087 0 0 1 35 HIS QB 32 no 65.0 5.3 0.011 0.205 0.195 108 32 no 0.803 0 7 stop_ save_
Contact the webmaster for help, if required. Friday, May 17, 2024 2:08:22 PM GMT (wattos1)