NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
596813 | 2n6v | 25783 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n6v save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 19 _Stereo_assign_list.Swap_count 3 _Stereo_assign_list.Swap_percentage 15.8 _Stereo_assign_list.Deassign_count 2 _Stereo_assign_list.Deassign_percentage 10.5 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 0.625 _Stereo_assign_list.Total_e_high_states 4.481 _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 1 GLY QA 3 no 95.0 98.5 0.387 0.393 0.006 6 4 no 0.188 0 0 1 2 PRO QD 12 no 100.0 96.3 0.148 0.154 0.006 4 4 no 0.188 0 0 1 4 PRO QD 7 yes 100.0 98.4 0.184 0.187 0.003 5 0 no 0.154 0 0 1 6 VAL QG 6 no 55.0 35.1 0.010 0.028 0.018 5 0 no 0.284 0 0 1 7 GLY QA 5 no 55.0 56.3 0.005 0.009 0.004 5 0 no 0.288 0 0 1 8 LEU QB 16 no 90.0 21.1 0.006 0.031 0.024 3 0 no 0.522 0 1 1 8 LEU QD 15 no 95.0 60.4 0.000 0.000 0.000 3 0 no 0.071 0 0 1 9 ASP QB 1 no 85.0 69.0 0.511 0.741 0.230 8 0 yes 1.261 2 4 1 10 SER QB 11 no 60.0 43.9 0.030 0.068 0.038 4 0 no 0.395 0 0 1 12 SER QB 4 no 70.0 73.4 0.333 0.454 0.121 5 0 yes 1.178 1 11 1 13 GLY QA 10 no 85.0 86.0 0.044 0.052 0.007 4 0 no 0.311 0 0 1 14 GLN QG 9 no 75.0 68.5 0.091 0.132 0.042 4 0 no 0.953 0 3 1 15 TYR QB 14 yes 100.0 100.0 1.234 1.234 0.000 3 0 no 0.000 0 0 1 16 TRP QB 2 yes 100.0 99.0 0.831 0.840 0.008 7 0 no 0.227 0 0 1 18 GLN QB 13 no 65.0 24.5 0.035 0.144 0.109 3 0 no 0.666 0 3 1 18 GLN QE 19 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 19 HIS QB 17 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.314 0 0 1 21 PRO QD 8 no 20.0 68.2 0.006 0.008 0.003 4 0 no 0.160 0 0 1 22 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 stop_ save_
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