NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
370904 | 1c05 | 4577 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1c05 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 1 _Stereo_assign_list.Total_e_low_states 0.074 _Stereo_assign_list.Total_e_high_states 51.960 _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 3 LEU QB 46 no 100.0 100.0 0.414 0.414 0.000 6 4 no 0.000 0 0 1 3 LEU QD 30 no 100.0 100.0 0.001 0.001 0.000 10 4 no 0.000 0 0 1 8 LEU QD 27 no 100.0 100.0 0.276 0.276 0.000 10 0 no 0.000 0 0 1 10 LEU QD 22 no 100.0 100.0 0.000 0.000 0.000 14 0 no 0.000 0 0 1 14 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 LEU QD 9 no 100.0 100.0 0.115 0.115 0.000 22 2 no 0.000 0 0 1 22 VAL QG 10 no 100.0 100.0 2.277 2.278 0.001 22 3 no 0.030 0 0 1 27 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 33 GLU QB 37 no 100.0 96.1 0.366 0.381 0.015 8 2 no 0.122 0 0 1 36 LYS QB 48 no 100.0 100.0 0.025 0.025 0.000 5 0 no 0.000 0 0 1 37 MET QB 43 no 100.0 100.0 0.015 0.015 0.000 6 0 no 0.000 0 0 1 40 LYS QB 36 no 100.0 100.0 0.351 0.351 0.000 8 0 no 0.000 0 0 1 48 LEU QD 12 no 100.0 100.0 4.944 4.944 0.000 21 2 no 0.000 0 0 1 49 LEU QD 3 no 100.0 100.0 1.780 1.780 0.000 25 5 no 0.000 0 0 1 53 LEU QD 24 no 100.0 99.2 1.143 1.153 0.010 13 2 no 0.098 0 0 1 56 LEU QD 15 no 100.0 100.0 4.533 4.533 0.000 19 4 no 0.000 0 0 1 57 VAL QG 14 no 100.0 100.0 0.350 0.350 0.000 19 1 no 0.000 0 0 1 58 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 60 LEU QD 20 no 100.0 100.0 0.199 0.199 0.000 15 1 no 0.000 0 0 1 62 LEU QB 49 no 100.0 100.0 0.031 0.031 0.000 5 2 no 0.000 0 0 1 62 LEU QD 21 no 100.0 100.0 1.305 1.305 0.000 15 5 no 0.000 0 0 1 64 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 71 GLN QB 53 no 100.0 100.0 0.491 0.491 0.000 2 0 no 0.000 0 0 1 72 LEU QB 34 no 100.0 100.0 1.518 1.518 0.000 9 4 no 0.000 0 0 1 72 LEU QD 17 no 100.0 100.0 2.052 2.052 0.000 18 6 no 0.000 0 0 1 73 VAL QG 8 no 100.0 100.0 2.304 2.304 0.000 22 0 no 0.000 0 0 1 75 HIS QB 40 no 100.0 100.0 0.147 0.147 0.000 7 0 no 0.000 0 0 1 77 HIS QB 45 no 100.0 100.0 0.025 0.025 0.000 6 2 no 0.000 0 0 1 79 LEU QD 6 no 100.0 100.0 3.682 3.682 0.000 23 0 no 0.000 0 0 1 80 VAL QG 2 no 100.0 100.0 0.409 0.409 0.000 25 5 no 0.000 0 0 1 83 SER QB 44 no 100.0 100.0 0.117 0.117 0.000 6 2 no 0.000 0 0 1 85 VAL QG 5 no 100.0 100.0 7.286 7.286 0.000 24 6 no 0.000 0 0 1 92 VAL QG 7 no 100.0 100.0 2.683 2.683 0.000 23 5 no 0.000 0 0 1 100 VAL QG 1 no 100.0 100.0 2.207 2.207 0.000 27 4 no 0.000 0 0 1 104 SER QB 33 no 100.0 100.0 0.037 0.037 0.000 9 4 no 0.000 0 0 1 106 ASN QB 47 no 100.0 0.0 0.000 0.005 0.005 5 0 no 0.073 0 0 1 107 LEU QB 25 no 100.0 100.0 0.009 0.009 0.000 12 4 no 0.000 0 0 1 107 LEU QD 11 no 100.0 100.0 0.005 0.005 0.000 22 6 no 0.000 0 0 1 114 LEU QB 38 no 100.0 99.2 2.181 2.199 0.018 8 3 no 0.131 0 0 1 114 LEU QD 19 no 100.0 100.0 0.000 0.000 0.000 16 3 no 0.000 0 0 1 122 ASP QB 52 no 100.0 100.0 0.017 0.017 0.000 3 0 no 0.000 0 0 1 124 LEU QB 32 no 100.0 100.0 0.058 0.058 0.000 9 2 no 0.000 0 0 1 124 LEU QD 4 no 100.0 100.0 5.750 5.750 0.000 24 5 no 0.000 0 0 1 130 LYS QB 26 no 100.0 97.4 0.233 0.239 0.006 11 0 no 0.079 0 0 1 138 LEU QD 23 no 100.0 100.0 0.003 0.003 0.000 13 0 no 0.000 0 0 1 140 GLU QB 39 no 100.0 94.1 0.075 0.080 0.005 7 0 no 0.069 0 0 1 142 SER QB 51 no 100.0 100.0 0.011 0.011 0.000 3 0 no 0.000 0 0 1 144 LEU QD 18 no 100.0 100.0 1.070 1.070 0.000 16 0 no 0.000 0 0 1 149 ASN QB 29 no 100.0 100.0 0.212 0.212 0.000 10 4 no 0.000 0 0 1 152 LEU QB 28 no 100.0 100.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 152 LEU QD 13 no 100.0 99.3 1.178 1.186 0.008 21 8 no 0.090 0 0 1 154 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0 1 156 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 157 TYR QB 42 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.077 0 0 1 159 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 stop_ save_
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