NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
405413 | 1x5v | 6636 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x5v save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 30 _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 25 _Stereo_assign_list.Total_e_low_states 0.184 _Stereo_assign_list.Total_e_high_states 8.794 _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 CYS QB 18 no 24.0 100.0 0.015 0.015 0.000 7 0 no 0.000 0 0 1 3 GLY QA 21 no 100.0 100.0 0.638 0.638 0.000 6 0 no 0.000 0 0 1 5 LEU QB 15 no 100.0 99.8 1.149 1.151 0.002 8 0 no 0.125 0 0 1 6 HIS QB 17 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 7 ASP QB 30 no 100.0 98.1 2.620 2.671 0.051 1 0 no 0.457 0 0 1 8 ASN QB 10 no 72.0 61.3 0.039 0.064 0.025 10 4 no 0.348 0 0 1 8 ASN QD 22 no 64.0 100.0 0.079 0.079 0.000 6 4 no 0.019 0 0 1 9 CYS QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 13 PRO QB 5 no 92.0 100.0 0.060 0.060 0.000 11 8 no 0.000 0 0 1 13 PRO QD 4 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0 1 13 PRO QG 11 no 60.0 100.0 0.020 0.020 0.000 10 8 no 0.000 0 0 1 15 GLN QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 15 GLN QG 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 16 ASN QB 12 no 76.0 46.9 0.012 0.025 0.013 9 4 no 0.535 0 2 1 16 ASN QD 16 no 100.0 96.8 0.243 0.251 0.008 8 4 no 0.269 0 0 1 17 PRO QD 3 no 4.0 99.8 0.020 0.020 0.000 12 4 no 0.033 0 0 1 17 PRO QG 2 no 100.0 99.6 1.937 1.944 0.008 12 4 no 0.169 0 0 1 19 CYS QB 20 no 88.0 87.4 0.051 0.058 0.007 6 0 no 0.221 0 0 1 20 ARG QB 9 no 72.0 52.1 0.034 0.065 0.031 10 0 no 0.346 0 0 1 21 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 22 LEU QB 1 no 100.0 100.0 1.232 1.232 0.000 12 0 no 0.047 0 0 1 23 GLN QB 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 24 CYS QB 28 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.032 0 0 1 25 ARG QG 8 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 26 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 27 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 28 LYS QD 7 no 20.0 59.8 0.026 0.044 0.018 10 0 no 0.530 0 1 1 29 CYS QB 6 no 88.0 97.5 0.433 0.444 0.011 10 0 no 0.244 0 0 1 32 GLN QB 19 no 20.0 16.5 0.002 0.012 0.010 6 0 no 0.268 0 0 1 32 GLN QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
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