NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
587481 | 4cz3 | 19911 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4cz3 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 27 _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 0.039 _Stereo_assign_list.Total_e_high_states 49.212 _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 4 ARG QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 9 ASN QB 25 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.072 0 0 1 10 LEU QB 8 no 100.0 99.9 2.781 2.783 0.002 10 7 no 0.063 0 0 1 10 LEU QD 6 no 100.0 100.0 17.222 17.223 0.001 11 3 no 0.059 0 0 1 11 PRO QB 4 no 100.0 99.8 2.139 2.144 0.005 12 0 no 0.102 0 0 1 11 PRO QD 3 no 100.0 99.7 1.974 1.980 0.006 18 10 no 0.083 0 0 1 11 PRO QG 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 LEU QB 16 no 100.0 100.0 1.122 1.122 0.000 4 0 no 0.046 0 0 1 12 LEU QD 2 no 100.0 100.0 4.249 4.250 0.002 19 8 no 0.078 0 0 1 13 TRP QB 7 no 100.0 100.0 1.984 1.984 0.000 10 0 no 0.000 0 0 1 14 LYS QB 23 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.052 0 0 1 14 LYS QD 12 no 100.0 99.5 2.510 2.523 0.013 6 2 no 0.157 0 0 1 14 LYS QE 15 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.091 0 0 1 14 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 15 GLN QB 18 no 100.0 100.0 0.624 0.624 0.000 3 1 no 0.000 0 0 1 15 GLN QE 1 no 100.0 100.0 3.330 3.331 0.001 20 10 no 0.043 0 0 1 15 GLN QG 5 no 100.0 100.0 3.071 3.071 0.000 11 3 no 0.028 0 0 1 16 GLN QE 13 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.060 0 0 1 16 GLN QG 11 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.138 0 0 1 17 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 ASN QD 14 no 95.0 99.6 0.838 0.841 0.003 5 0 no 0.152 0 0 1 18 LEU QB 10 no 100.0 100.0 2.353 2.353 0.000 7 0 no 0.046 0 0 1 18 LEU QD 9 no 100.0 100.0 4.977 4.977 0.000 9 0 no 0.017 0 0 1 20 LYS QG 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 21 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0 1 24 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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