NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
385506 | 1l3h | 5583 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1l3h save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 28 _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 30 _Stereo_assign_list.Total_e_low_states 0.022 _Stereo_assign_list.Total_e_high_states 35.133 _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 4 CYS QB 17 no 100.0 100.0 0.081 0.081 0.000 10 0 no 0.000 0 0 1 5 GLN QB 27 no 100.0 99.9 0.687 0.688 0.001 5 0 no 0.072 0 0 1 6 GLU QB 24 no 100.0 99.1 0.689 0.695 0.006 7 0 no 0.112 0 0 1 7 GLU QB 23 no 96.7 99.9 1.704 1.706 0.001 7 0 no 0.163 0 0 1 8 VAL QG 6 no 100.0 100.0 1.194 1.194 0.000 15 0 no 0.000 0 0 1 10 HIS QB 16 no 100.0 100.0 0.550 0.550 0.000 10 0 no 0.019 0 0 1 14 VAL QG 22 no 100.0 100.0 0.169 0.169 0.000 7 0 no 0.000 0 0 1 15 HIS QB 15 no 100.0 100.0 0.107 0.107 0.000 10 0 no 0.000 0 0 1 19 PHE QB 12 no 100.0 100.0 0.156 0.156 0.000 11 0 no 0.045 0 0 1 23 CYS QB 14 no 100.0 99.9 0.190 0.190 0.000 10 0 no 0.067 0 0 1 24 ASP QB 11 no 100.0 100.0 2.813 2.814 0.001 13 3 no 0.061 0 0 1 26 ASN QB 18 no 100.0 100.0 1.087 1.087 0.000 9 0 no 0.010 0 0 1 29 TYR QB 19 no 100.0 100.0 0.501 0.501 0.000 9 2 no 0.000 0 0 1 30 LEU QD 9 no 100.0 100.0 1.991 1.991 0.000 14 3 no 0.000 0 0 1 32 LEU QD 1 no 100.0 100.0 4.145 4.145 0.000 28 4 no 0.000 0 0 1 33 GLN QB 4 no 100.0 100.0 0.541 0.541 0.000 16 0 no 0.020 0 0 1 34 CYS QB 21 no 100.0 100.0 0.335 0.335 0.000 7 0 no 0.000 0 0 1 35 TYR QB 10 no 100.0 99.9 2.319 2.322 0.003 13 0 no 0.109 0 0 1 41 CYS QB 3 no 100.0 99.9 1.587 1.589 0.002 17 4 no 0.077 0 0 1 43 CYS QB 8 no 100.0 100.0 0.153 0.153 0.000 14 3 no 0.000 0 0 1 44 VAL QG 13 no 100.0 100.0 0.774 0.774 0.000 11 2 no 0.000 0 0 1 45 PHE QB 5 no 100.0 100.0 1.690 1.690 0.000 16 2 no 0.013 0 0 1 47 ASN QB 28 no 26.7 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0 1 51 VAL QG 2 no 100.0 100.0 9.021 9.021 0.000 22 6 no 0.000 0 0 1 53 ASN QB 20 no 100.0 99.3 0.180 0.181 0.001 7 0 no 0.117 0 0 1 57 ARG QB 26 no 90.0 99.4 0.463 0.465 0.003 5 0 no 0.168 0 0 1 61 ASN QB 25 no 100.0 100.0 0.574 0.574 0.000 6 0 no 0.000 0 0 1 62 CYS QB 7 no 100.0 99.8 1.409 1.412 0.003 14 1 no 0.154 0 0 stop_ save_
Contact the webmaster for help, if required. Friday, March 29, 2024 5:44:20 AM GMT (wattos1)