NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
555249 | 2ly0 | 18706 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ly0 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 40 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 4 _Stereo_assign_list.Deassign_percentage 10.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 1.977 _Stereo_assign_list.Total_e_high_states 33.284 _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 8 LEU QD 36 no 45.0 99.9 0.511 0.512 0.000 2 0 no 0.073 0 0 1 9 VAL QG 20 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 10 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.038 0 0 1 16 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 LEU QD 16 no 100.0 0.0 0.000 0.023 0.023 5 0 no 0.300 0 0 1 20 LEU QD 4 no 100.0 99.3 6.036 6.079 0.044 19 0 no 0.269 0 0 1 22 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 LEU QD 33 no 15.0 99.9 0.043 0.043 0.000 2 0 no 0.033 0 0 1 28 LEU QD 12 no 65.0 99.6 1.130 1.135 0.005 6 0 no 0.148 0 0 1 30 PHE QD 40 no 55.0 23.8 0.132 0.553 0.421 1 0 yes 1.164 5 7 2 8 LEU QD 32 no 45.0 99.9 0.501 0.501 0.000 2 0 no 0.085 0 0 2 9 VAL QG 19 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0 2 10 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.038 0 0 2 16 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 18 LEU QD 15 no 100.0 0.0 0.000 0.023 0.023 5 0 no 0.300 0 0 2 20 LEU QD 3 no 100.0 99.3 6.006 6.051 0.045 19 0 no 0.268 0 0 2 22 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 25 LEU QD 29 no 15.0 99.9 0.043 0.043 0.000 2 0 no 0.032 0 0 2 28 LEU QD 11 no 65.0 99.6 1.130 1.135 0.005 6 0 no 0.147 0 0 2 30 PHE QD 39 no 55.0 23.8 0.132 0.553 0.421 1 0 yes 1.162 5 7 3 8 LEU QD 28 no 45.0 100.0 0.529 0.529 0.000 2 0 no 0.049 0 0 3 9 VAL QG 18 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0 3 10 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.039 0 0 3 16 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 3 18 LEU QD 14 no 100.0 0.0 0.000 0.023 0.023 5 0 no 0.299 0 0 3 20 LEU QD 2 no 100.0 99.3 6.035 6.080 0.044 19 0 no 0.265 0 0 3 22 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 3 25 LEU QD 25 no 15.0 99.9 0.043 0.043 0.000 2 0 no 0.033 0 0 3 28 LEU QD 10 no 65.0 99.6 1.130 1.135 0.005 6 0 no 0.147 0 0 3 30 PHE QD 38 no 55.0 23.6 0.130 0.552 0.422 1 0 yes 1.163 5 7 4 8 LEU QD 24 no 45.0 100.0 0.454 0.454 0.000 2 0 no 0.060 0 0 4 9 VAL QG 17 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0 4 10 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.039 0 0 4 16 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 4 18 LEU QD 13 no 100.0 0.0 0.000 0.023 0.023 5 0 no 0.298 0 0 4 20 LEU QD 1 no 100.0 99.2 6.018 6.065 0.047 19 0 no 0.275 0 0 4 22 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 4 25 LEU QD 21 no 15.0 99.9 0.043 0.043 0.000 2 0 no 0.033 0 0 4 28 LEU QD 9 no 65.0 99.6 1.131 1.135 0.005 6 0 no 0.147 0 0 4 30 PHE QD 37 no 55.0 23.7 0.131 0.552 0.421 1 0 yes 1.164 5 7 stop_ save_
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