NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
409181 | 1z87 | 6752 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1z87 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 32 _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 15 _Stereo_assign_list.Total_e_low_states 0.011 _Stereo_assign_list.Total_e_high_states 6.922 _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 LEU QD 13 no 100.0 0.0 0.000 0.001 0.001 11 0 no 0.117 0 0 1 12 LEU QD 1 no 100.0 100.0 0.949 0.949 0.000 29 6 no 0.000 0 0 1 14 LEU QD 7 no 33.3 100.0 0.070 0.070 0.000 20 7 no 0.006 0 0 1 28 GLN QE 24 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.003 0 0 1 30 VAL QG 10 no 6.7 100.0 0.008 0.008 0.000 15 6 no 0.000 0 0 1 31 LEU QD 9 no 26.7 100.0 0.014 0.014 0.000 16 0 no 0.000 0 0 1 32 LEU QD 2 no 33.3 99.6 0.011 0.011 0.000 27 12 no 0.021 0 0 1 34 LEU QD 4 no 26.7 99.8 0.035 0.035 0.000 22 3 no 0.030 0 0 1 39 LEU QD 8 no 86.7 100.0 0.125 0.125 0.000 17 7 no 0.013 0 0 1 41 VAL QG 3 no 100.0 100.0 1.152 1.152 0.000 26 10 no 0.021 0 0 1 58 ASN QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 70 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 74 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 75 LEU QD 16 no 46.7 100.0 0.621 0.621 0.000 9 0 no 0.000 0 0 1 76 LEU QD 19 no 60.0 100.0 0.447 0.447 0.000 6 0 no 0.000 0 0 1 95 ILE QG 15 no 100.0 99.7 1.287 1.291 0.004 10 0 no 0.095 0 0 1 101 ASN QD 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 105 ILE QG 18 no 66.7 99.9 0.081 0.081 0.000 6 0 no 0.015 0 0 1 110 ILE QG 14 no 100.0 100.0 1.208 1.208 0.000 10 0 no 0.035 0 0 1 118 GLN QE 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 128 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 132 ASN QD 21 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.001 0 0 1 146 GLN QE 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 178 VAL QG 25 no 13.3 100.0 0.026 0.026 0.000 4 0 no 0.000 0 0 1 198 GLN QE 29 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 215 VAL QG 5 no 6.7 99.2 0.021 0.021 0.000 21 0 no 0.039 0 0 1 229 LEU QD 6 no 93.3 99.4 0.733 0.738 0.005 21 3 no 0.125 0 0 1 231 ILE QG 17 no 40.0 100.0 0.022 0.022 0.000 6 0 no 0.000 0 0 1 237 GLN QE 20 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 240 VAL QG 12 no 6.7 66.2 0.000 0.000 0.000 13 2 no 0.009 0 0 1 242 LEU QD 32 no 33.3 100.0 0.009 0.009 0.000 2 1 no 0.000 0 0 1 260 GLN QE 11 no 20.0 99.1 0.091 0.092 0.001 14 1 no 0.078 0 0 stop_ save_
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