NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
575815 | 2me8 | 19520 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2me8 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 26 _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 0.753 _Stereo_assign_list.Total_e_high_states 9.105 _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 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 VAL QG 13 no 100.0 96.2 1.503 1.563 0.060 10 8 no 0.290 0 0 1 13 VAL QG 20 no 100.0 97.6 1.393 1.427 0.034 6 4 no 0.244 0 0 1 16 LEU QD 6 no 0.0 0.0 0.000 0.003 0.003 12 0 no 0.156 0 0 1 20 LEU QD 8 no 100.0 0.0 0.000 0.040 0.040 12 4 no 0.558 0 1 1 33 VAL QG 15 no 100.0 0.0 0.000 0.033 0.033 8 0 no 0.379 0 0 1 83 VAL QG 22 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.343 0 0 1 93 LEU QD 12 no 0.0 0.0 0.000 0.003 0.003 10 4 no 0.131 0 0 1 102 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 111 LEU QD 7 no 85.0 71.6 0.245 0.342 0.097 12 4 no 0.389 0 0 1 115 LEU QD 5 no 65.0 73.3 0.239 0.326 0.087 14 8 no 0.389 0 0 1 129 VAL QG 11 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.236 0 0 1 130 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 133 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 138 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 144 VAL QG 3 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.131 0 0 1 153 LEU QD 1 no 100.0 91.5 0.776 0.848 0.072 20 4 no 0.375 0 0 1 155 VAL QG 21 no 100.0 0.0 0.000 0.023 0.023 4 0 no 0.421 0 0 1 158 VAL QG 19 no 55.0 63.2 0.034 0.054 0.020 6 4 no 0.283 0 0 1 164 VAL QG 10 no 100.0 87.0 0.517 0.594 0.078 10 4 no 0.501 0 1 1 165 LEU QD 2 no 100.0 93.6 1.100 1.176 0.076 16 8 no 0.375 0 0 1 166 VAL QG 4 no 55.0 66.7 0.040 0.060 0.020 14 8 no 0.283 0 0 1 177 LEU QD 16 no 40.0 91.2 0.315 0.345 0.030 8 4 no 0.290 0 0 1 181 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 195 VAL QG 9 no 95.0 98.2 0.644 0.656 0.012 10 0 no 0.282 0 0 1 197 LEU QD 14 no 100.0 97.1 1.546 1.591 0.045 9 0 no 0.416 0 0 stop_ save_
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