NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
375386 | 1ezp | 4986 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ezp save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 49 _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 10 _Stereo_assign_list.Total_e_low_states 0.002 _Stereo_assign_list.Total_e_high_states 5.983 _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 7 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 37 11 no 0.016 0 0 1 8 VAL QG 45 no 10.0 100.0 0.001 0.001 0.000 8 3 no 0.000 0 0 1 20 LEU QD 3 no 50.0 100.0 0.505 0.505 0.000 31 18 no 0.006 0 0 1 23 VAL QG 25 no 20.0 99.9 0.017 0.017 0.000 19 8 no 0.013 0 0 1 35 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 27 9 no 0.000 0 0 1 37 VAL QG 13 no 10.0 99.9 0.024 0.024 0.000 25 8 no 0.015 0 0 1 43 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 50 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0 1 75 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.041 0 0 1 76 LEU QD 28 no 10.0 100.0 0.000 0.000 0.000 17 2 no 0.000 0 0 1 89 LEU QD 9 no 20.0 100.0 0.172 0.172 0.000 27 10 no 0.000 0 0 1 97 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 21 7 no 0.000 0 0 1 103 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 110 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 15 6 no 0.003 0 0 1 113 LEU QD 44 no 40.0 100.0 0.194 0.194 0.000 8 2 no 0.003 0 0 1 115 LEU QD 7 no 40.0 100.0 0.356 0.356 0.000 28 14 no 0.000 0 0 1 121 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 15 5 no 0.022 0 0 1 122 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.035 0 0 1 135 LEU QD 47 no 10.0 100.0 0.002 0.002 0.000 8 6 no 0.000 0 0 1 139 LEU QD 12 no 30.0 100.0 0.175 0.175 0.000 25 8 no 0.028 0 0 1 147 LEU QD 39 no 30.0 99.2 0.018 0.018 0.000 14 6 no 0.039 0 0 1 151 LEU QD 31 no 50.0 100.0 1.020 1.020 0.000 16 7 no 0.016 0 0 1 160 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 12 9 no 0.000 0 0 1 181 VAL QG 24 no 30.0 100.0 0.257 0.257 0.000 19 1 no 0.010 0 0 1 183 VAL QG 48 no 40.0 99.9 0.067 0.067 0.000 6 4 no 0.020 0 0 1 192 LEU QD 17 no 30.0 100.0 0.010 0.010 0.000 23 15 no 0.000 0 0 1 195 LEU QD 27 no 10.0 99.5 0.005 0.005 0.000 19 13 no 0.016 0 0 1 196 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 22 9 no 0.000 0 0 1 198 LEU QD 32 no 20.0 100.0 0.005 0.005 0.000 16 8 no 0.000 0 0 1 244 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 1 246 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 23 9 no 0.051 0 0 1 247 LEU QD 10 no 90.0 100.0 2.327 2.328 0.000 27 12 no 0.039 0 0 1 259 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 20 5 no 0.000 0 0 1 261 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 25 11 no 0.000 0 0 1 262 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 14 1 no 0.000 0 0 1 275 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 1 280 LEU QD 5 no 40.0 100.0 0.486 0.486 0.000 28 8 no 0.017 0 0 1 284 LEU QD 11 no 30.0 99.2 0.004 0.004 0.000 26 15 no 0.017 0 0 1 285 LEU QD 42 no 20.0 100.0 0.044 0.044 0.000 11 8 no 0.000 0 0 1 290 LEU QD 4 no 30.0 99.9 0.043 0.043 0.000 29 18 no 0.013 0 0 1 293 VAL QG 6 no 30.0 99.7 0.026 0.026 0.000 28 11 no 0.029 0 0 1 299 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.013 0 0 1 302 VAL QG 15 no 70.0 99.7 0.011 0.011 0.000 24 12 no 0.017 0 0 1 304 LEU QD 19 no 50.0 100.0 0.016 0.016 0.000 22 12 no 0.000 0 0 1 311 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 343 VAL QG 23 no 10.0 99.7 0.008 0.008 0.000 20 6 no 0.016 0 0 1 347 VAL QG 2 no 40.0 99.9 0.053 0.053 0.000 31 13 no 0.022 0 0 1 357 VAL QG 21 no 20.0 100.0 0.089 0.089 0.000 21 11 no 0.000 0 0 1 361 LEU QD 26 no 40.0 99.9 0.046 0.046 0.000 19 10 no 0.020 0 0 stop_ save_
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