NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
375358 | 1f2h | 4636 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1f2h save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 44 _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 0.176 _Stereo_assign_list.Total_e_high_states 72.481 _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 16 TYR QB 15 no 100.0 100.0 1.069 1.069 0.000 11 0 no 0.000 0 0 1 17 LEU QB 21 no 100.0 100.0 3.924 3.924 0.000 10 4 no 0.000 0 0 1 17 LEU QD 5 no 100.0 99.0 2.307 2.330 0.023 21 4 no 0.121 0 0 1 18 PHE QB 9 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.000 0 0 1 19 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 21 SER QB 27 no 100.0 100.0 0.001 0.001 0.000 8 0 no 0.025 0 0 1 22 SER QB 43 no 100.0 100.0 0.039 0.039 0.000 1 0 no 0.000 0 0 1 23 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 25 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 32 TYR QB 10 no 100.0 0.0 0.000 0.002 0.002 15 4 no 0.040 0 0 1 37 GLN QB 12 no 100.0 99.8 0.617 0.618 0.001 14 1 no 0.031 0 0 1 41 VAL QG 6 no 100.0 99.9 3.578 3.581 0.003 20 3 no 0.040 0 0 1 45 LEU QB 18 no 100.0 99.8 0.356 0.357 0.001 10 0 no 0.023 0 0 1 46 GLN QB 31 no 100.0 100.0 0.076 0.076 0.000 6 0 no 0.000 0 0 1 49 LEU QB 19 no 100.0 98.3 0.810 0.823 0.014 10 2 no 0.097 0 0 1 49 LEU QD 7 no 100.0 100.0 5.742 5.745 0.003 16 4 no 0.050 0 0 1 58 VAL QG 4 no 100.0 99.7 6.150 6.167 0.017 23 0 no 0.112 0 0 1 59 LEU QB 17 no 100.0 98.6 1.020 1.035 0.014 11 4 no 0.099 0 0 1 59 LEU QD 1 no 100.0 99.9 8.170 8.175 0.004 32 6 no 0.055 0 0 1 64 ILE QG 36 no 100.0 100.0 1.465 1.465 0.000 3 1 no 0.000 0 0 1 66 ARG QB 33 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.108 0 0 1 71 LEU QD 2 no 100.0 99.8 4.660 4.670 0.010 31 5 no 0.076 0 0 1 72 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 74 GLN QB 24 no 100.0 100.0 0.003 0.003 0.000 9 0 no 0.047 0 0 1 77 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 86 PHE QB 23 no 100.0 100.0 0.076 0.076 0.000 9 0 no 0.000 0 0 1 95 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.019 0 0 1 95 LEU QD 29 no 100.0 100.0 0.004 0.004 0.000 8 3 no 0.060 0 0 1 96 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 103 LEU QB 20 no 100.0 100.0 0.000 0.000 0.000 10 3 no 0.013 0 0 1 103 LEU QD 13 no 100.0 99.5 0.554 0.557 0.003 13 3 no 0.040 0 0 1 107 LEU QD 39 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.005 0 0 1 112 VAL QG 3 no 100.0 99.8 17.970 18.004 0.034 24 0 no 0.124 0 0 1 113 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 116 LEU QD 11 no 100.0 99.8 7.727 7.741 0.013 14 0 no 0.102 0 0 1 118 LEU QB 26 no 100.0 100.0 0.028 0.028 0.000 8 0 no 0.167 0 0 1 125 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 129 LEU QD 14 no 100.0 100.0 0.615 0.615 0.000 12 0 no 0.005 0 0 1 138 CYS QB 22 no 100.0 99.8 0.845 0.846 0.002 9 0 no 0.041 0 0 1 152 LEU QB 28 no 100.0 48.2 0.001 0.001 0.001 8 3 no 0.026 0 0 1 152 LEU QD 16 no 100.0 98.6 1.116 1.132 0.016 11 3 no 0.127 0 0 1 155 LEU QD 25 no 100.0 100.0 1.811 1.811 0.000 8 0 no 0.000 0 0 1 157 ASP QB 32 no 100.0 100.0 0.773 0.773 0.000 5 0 no 0.016 0 0 1 159 LEU QD 8 no 100.0 99.4 0.798 0.802 0.004 15 0 no 0.067 0 0 stop_ save_
Contact the webmaster for help, if required. Monday, June 3, 2024 10:33:54 PM GMT (wattos1)