NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
598999 | 2na6 | 25929 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2na6 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 24 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 4.2 _Stereo_assign_list.Model_count 15 _Stereo_assign_list.Total_e_low_states 0.705 _Stereo_assign_list.Total_e_high_states 68.647 _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 11 VAL QG 3 no 100.0 93.9 2.944 3.136 0.192 5 0 no 0.548 0 5 1 12 LEU QB 18 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.152 0 0 1 12 LEU QD 12 no 100.0 100.0 3.675 3.675 0.000 3 2 no 0.076 0 0 1 13 LEU QD 9 no 100.0 99.9 7.302 7.308 0.006 3 0 no 0.122 0 0 1 15 PRO QD 21 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.076 0 0 1 16 LEU QD 24 no 100.0 99.3 4.037 4.065 0.028 1 0 no 0.329 0 0 1 17 VAL QG 8 no 100.0 100.0 4.164 4.164 0.000 3 0 no 0.000 0 0 1 18 PHE QB 17 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.208 0 0 2 11 VAL QG 2 no 100.0 87.2 1.695 1.943 0.248 5 0 yes 0.549 0 8 2 12 LEU QB 16 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.070 0 0 2 12 LEU QD 11 no 100.0 100.0 6.208 6.208 0.000 3 2 no 0.042 0 0 2 13 LEU QD 7 no 100.0 99.9 5.122 5.127 0.005 3 0 no 0.194 0 0 2 15 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.042 0 0 2 16 LEU QD 23 no 100.0 99.0 3.096 3.126 0.030 1 0 no 0.266 0 0 2 17 VAL QG 6 no 100.0 100.0 4.041 4.042 0.000 3 0 no 0.058 0 0 2 18 PHE QB 15 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.098 0 0 3 11 VAL QG 1 no 100.0 96.8 4.200 4.337 0.137 5 0 no 0.659 0 2 3 12 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0 3 12 LEU QD 10 no 100.0 100.0 5.072 5.073 0.001 3 2 no 0.076 0 0 3 13 LEU QD 5 no 100.0 99.9 8.559 8.572 0.013 3 0 no 0.399 0 0 3 15 PRO QD 19 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.076 0 0 3 16 LEU QD 22 no 100.0 99.2 4.172 4.205 0.033 1 0 no 0.447 0 0 3 17 VAL QG 4 no 100.0 100.0 3.654 3.654 0.000 3 0 no 0.000 0 0 3 18 PHE QB 13 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.163 0 0 stop_ save_
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