NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
369710 | 1bf9 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bf9 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 19 _Stereo_assign_list.Swap_count 4 _Stereo_assign_list.Swap_percentage 21.1 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 23 _Stereo_assign_list.Total_e_low_states 0.746 _Stereo_assign_list.Total_e_high_states 26.820 _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 5 GLN QB 2 no 91.3 73.7 0.434 0.589 0.155 17 6 no 0.132 0 0 1 5 GLN QE 18 yes 95.7 99.1 0.441 0.445 0.004 6 2 no 0.132 0 0 1 10 PRO QB 10 no 95.7 96.4 1.504 1.560 0.057 11 2 no 0.174 0 0 1 11 CYS QB 6 no 100.0 99.8 1.392 1.394 0.002 13 6 no 0.096 0 0 1 12 GLN QB 14 no 100.0 99.9 0.532 0.532 0.000 8 2 no 0.043 0 0 1 12 GLN QE 17 yes 100.0 100.0 1.261 1.261 0.000 6 2 no 0.024 0 0 1 13 ASN QD 13 yes 100.0 99.9 0.771 0.772 0.000 8 2 no 0.043 0 0 1 15 GLY QA 9 no 100.0 99.9 3.445 3.450 0.004 12 4 no 0.102 0 0 1 20 GLN QE 16 no 100.0 100.0 0.050 0.050 0.000 6 0 no 0.594 0 2 1 24 TYR QB 1 no 100.0 99.9 4.210 4.214 0.004 17 4 no 0.097 0 0 1 26 CYS QB 3 no 60.9 93.5 0.572 0.612 0.040 16 3 no 0.195 0 0 1 27 PHE QB 11 no 100.0 100.0 2.203 2.204 0.001 10 0 no 0.081 0 0 1 28 CYS QB 8 no 100.0 99.7 1.005 1.008 0.003 12 1 no 0.102 0 0 1 29 LEU QD 7 no 100.0 100.0 3.752 3.752 0.000 12 0 no 0.027 0 0 1 30 PRO QB 15 no 100.0 100.0 1.129 1.129 0.000 6 0 no 0.013 0 0 1 32 PHE QB 5 no 100.0 99.9 0.912 0.913 0.000 13 0 no 0.066 0 0 1 36 ASN QD 19 yes 100.0 99.9 0.127 0.127 0.000 5 2 no 0.026 0 0 1 38 GLU QB 12 no 100.0 70.5 1.136 1.610 0.474 9 2 no 0.041 0 0 1 41 LYS QB 4 no 100.0 100.0 1.199 1.199 0.000 13 0 no 0.056 0 0 stop_ save_
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