NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
482098 | 1jsa | 5332 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jsa save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 17 _Stereo_assign_list.Swap_count 4 _Stereo_assign_list.Swap_percentage 23.5 _Stereo_assign_list.Deassign_count 17 _Stereo_assign_list.Deassign_percentage 100.0 _Stereo_assign_list.Model_count 24 _Stereo_assign_list.Total_e_low_states 1436.311 _Stereo_assign_list.Total_e_high_states 1802.004 _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 13 LEU QD 3 yes 79.2 31.3 36.469 116.600 80.131 13 0 yes 7.064 121 133 1 21 LYS QG 16 no 79.2 9.5 0.067 0.703 0.636 3 0 yes 2.004 5 5 1 24 GLU QG 13 no 58.3 15.8 0.113 0.716 0.603 6 0 yes 1.863 6 10 1 31 TYR QD 17 no 87.5 66.2 7.118 10.749 3.631 2 0 yes 3.600 22 27 1 36 LYS QD 1 no 50.0 1.8 4.758 260.191 255.433 18 0 yes 12.780 126 135 1 45 ARG QG 15 yes 75.0 30.2 5.134 17.002 11.869 3 0 yes 4.726 24 24 1 52 TYR QD 11 no 87.5 46.3 90.409 195.375 104.966 7 0 yes 9.337 73 74 1 108 TYR QD 2 no 50.0 5.3 10.180 193.833 183.653 15 2 yes 10.560 162 167 1 125 VAL QG 8 no 100.0 73.1 31.400 42.958 11.558 9 3 yes 3.781 24 24 1 129 PHE QD 7 no 87.5 37.3 120.404 323.071 202.667 9 1 yes 13.385 89 103 1 138 LYS QG 9 no 62.5 3.2 6.222 194.304 188.083 8 1 yes 10.840 96 101 1 141 PRO QD 5 no 95.8 13.4 39.966 297.358 257.392 11 1 yes 9.593 214 214 1 147 PRO QG 14 yes 100.0 31.0 4.785 15.445 10.661 3 0 yes 5.881 23 25 1 168 GLU QG 10 no 66.7 6.4 3.549 55.579 52.030 7 0 yes 7.387 92 96 1 173 GLU QG 6 no 37.5 13.0 1.938 14.887 12.949 10 0 yes 4.250 52 66 1 182 LEU QD 4 no 50.0 4.8 3.044 62.759 59.715 12 1 yes 6.737 88 99 1 186 GLN QG 12 yes 79.2 29.4 0.139 0.473 0.334 7 1 yes 1.151 1 4 stop_ save_
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