NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
549892 | 2lx7 | 18662 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lx7 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 38 _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 20 _Stereo_assign_list.Total_e_low_states 0.047 _Stereo_assign_list.Total_e_high_states 32.877 _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 6 CYS QB 5 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.152 0 0 1 7 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.034 0 0 1 7 ARG QG 36 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.116 0 0 1 9 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 LEU QD 6 no 100.0 100.0 2.088 2.088 0.001 11 0 no 0.056 0 0 1 11 PRO QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 11 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 GLN QE 32 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.139 0 0 1 21 LEU QD 3 no 100.0 100.0 5.574 5.577 0.003 15 1 no 0.164 0 0 1 22 ARG QG 31 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.182 0 0 1 27 GLU QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 27 GLU QG 13 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.210 0 0 1 28 LEU QD 9 no 60.0 99.0 0.301 0.304 0.003 9 0 no 0.180 0 0 1 31 LEU QB 37 no 50.0 99.6 0.226 0.227 0.001 2 1 no 0.123 0 0 1 31 LEU QD 8 no 90.0 99.4 0.395 0.398 0.002 10 2 no 0.139 0 0 1 32 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 32 LEU QD 4 no 100.0 99.9 3.188 3.191 0.003 12 3 no 0.167 0 0 1 33 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 GLN QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 34 VAL QG 11 no 100.0 100.0 2.127 2.128 0.000 7 3 no 0.081 0 0 1 39 TRP QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 40 TRP QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 42 GLY QA 7 no 75.0 99.8 0.600 0.601 0.001 11 1 no 0.117 0 0 1 43 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.085 0 0 1 44 LYS QD 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 LYS QE 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 LYS QG 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0 1 45 GLU QG 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 48 LEU QB 12 no 85.0 99.8 1.109 1.111 0.002 5 1 no 0.189 0 0 1 48 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 ARG QD 15 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 49 ARG QG 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 53 PRO QB 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 VAL QG 2 no 100.0 100.0 11.817 11.820 0.002 18 2 no 0.125 0 0 1 58 GLN QG 17 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.149 0 0 1 59 LEU QB 16 no 95.0 92.2 0.012 0.013 0.001 3 1 no 0.140 0 0 1 59 LEU QD 10 no 95.0 99.9 3.922 3.924 0.002 8 3 no 0.152 0 0 1 60 LEU QD 1 no 100.0 99.3 1.472 1.483 0.011 20 2 no 0.208 0 0 stop_ save_
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