NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
425989 | 2gt3 | 6090 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gt3 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 39 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 2.6 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 2.6 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 3.786 _Stereo_assign_list.Total_e_high_states 43.041 _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 9 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 10 VAL QG 2 no 100.0 100.0 2.791 2.791 0.000 21 3 no 0.000 0 0 1 16 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 18 GLY QA 30 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.027 0 0 1 25 VAL QG 7 no 100.0 100.0 0.202 0.202 0.000 16 0 no 0.000 0 0 1 28 LEU QD 14 no 100.0 100.0 0.142 0.142 0.000 11 3 no 0.000 0 0 1 31 VAL QG 5 no 100.0 100.0 2.206 2.206 0.000 18 1 no 0.000 0 0 1 39 VAL QG 12 no 100.0 100.0 2.418 2.418 0.000 13 0 no 0.000 0 0 1 42 GLY QA 27 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.085 0 0 1 51 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 VAL QG 11 no 100.0 100.0 0.739 0.739 0.000 13 0 no 0.000 0 0 1 59 LEU QD 6 no 40.0 100.0 0.098 0.098 0.000 18 5 no 0.000 0 0 1 63 LEU QD 16 no 85.0 100.0 0.291 0.291 0.000 8 0 no 0.000 0 0 1 65 GLY QA 10 no 45.0 100.0 0.005 0.005 0.000 13 0 no 0.002 0 0 1 66 VAL QG 9 no 100.0 100.0 0.805 0.805 0.000 14 2 no 0.000 0 0 1 72 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 75 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 86 VAL QG 1 no 100.0 100.0 2.760 2.760 0.000 23 1 no 0.000 0 0 1 89 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 92 GLY QA 17 no 20.0 98.8 0.013 0.013 0.000 8 1 no 0.029 0 0 1 97 VAL QG 38 no 30.0 100.0 0.009 0.009 0.000 1 0 no 0.000 0 0 1 100 VAL QG 32 no 100.0 100.0 1.705 1.705 0.000 2 0 no 0.000 0 0 1 105 VAL QG 29 no 100.0 100.0 2.484 2.484 0.000 3 0 no 0.000 0 0 1 111 LEU QD 3 no 100.0 100.0 0.619 0.619 0.000 21 4 no 0.000 0 0 1 112 LEU QD 37 no 50.0 100.0 0.031 0.031 0.000 1 0 no 0.000 0 0 1 114 VAL QG 13 no 50.0 100.0 0.106 0.106 0.000 13 1 no 0.000 0 0 1 124 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 128 GLY QA 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 132 GLY QA 20 no 10.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 154 LEU QD 8 no 100.0 100.0 1.945 1.945 0.000 14 0 no 0.000 0 0 1 162 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 176 ASN QD 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 189 GLN QE 22 no 15.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 190 TYR QE 28 yes 85.0 83.6 19.305 23.091 3.786 3 0 yes 4.183 6 8 1 194 ASN QD 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0 1 197 GLY QA 19 no 75.0 98.2 0.006 0.006 0.000 6 0 no 0.037 0 0 1 200 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 205 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 206 VAL QG 4 no 95.0 100.0 0.574 0.574 0.000 19 0 no 0.000 0 0 stop_ save_
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