NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
593008 | 2n21 | 25582 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n21 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 42 _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 0.123 _Stereo_assign_list.Total_e_high_states 17.228 _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 6 HIS QB 9 no 100.0 0.0 0.000 0.018 0.018 8 2 no 0.424 0 0 1 7 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 7 LEU QD 1 no 100.0 98.1 1.531 1.561 0.029 14 2 no 0.424 0 0 1 8 LYS QB 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 10 ARG QB 3 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.002 0 0 1 10 ARG QG 4 no 90.0 99.9 0.103 0.103 0.000 11 4 no 0.027 0 0 1 11 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 12 ILE QG 20 no 100.0 99.9 1.879 1.880 0.001 5 0 no 0.109 0 0 1 13 GLY QA 2 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.022 0 0 1 14 MET QG 29 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 15 TRP QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 1 DT Q2' 32 no 100.0 100.0 0.798 0.799 0.000 3 0 no 0.008 0 0 2 2 DT Q2' 40 no 100.0 100.0 0.590 0.590 0.000 2 0 no 0.001 0 0 2 3 DG Q2' 19 no 100.0 99.8 1.522 1.525 0.003 5 0 no 0.093 0 0 2 3 DG Q5' 39 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.069 0 0 2 4 DG Q2' 18 no 100.0 99.5 0.084 0.084 0.000 5 0 no 0.047 0 0 2 4 DG Q5' 6 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 2 5 DG Q2' 38 no 100.0 100.0 1.061 1.061 0.000 2 0 no 0.000 0 0 2 5 DG Q5' 5 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.044 0 0 2 6 DT Q2' 28 no 100.0 100.0 0.838 0.838 0.000 4 2 no 0.000 0 0 2 7 DG Q2' 17 no 100.0 99.6 1.462 1.468 0.006 5 0 no 0.149 0 0 2 7 DG Q5' 37 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.043 0 0 2 8 DG Q2' 31 no 90.0 99.7 0.087 0.087 0.000 3 0 no 0.036 0 0 2 8 DG Q5' 24 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.077 0 0 2 9 DG Q2' 36 no 100.0 100.0 0.967 0.967 0.000 2 0 no 0.000 0 0 2 9 DG Q5' 8 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.027 0 0 2 10 DT Q2' 27 no 100.0 100.0 1.226 1.226 0.000 4 2 no 0.027 0 0 2 11 DG Q2' 16 no 90.0 99.9 0.184 0.185 0.000 5 0 no 0.029 0 0 2 11 DG Q5' 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0 2 12 DG Q2' 23 no 90.0 99.6 0.134 0.135 0.000 4 0 no 0.053 0 0 2 12 DG Q5' 15 no 100.0 0.0 0.000 0.001 0.001 5 0 no 0.046 0 0 2 13 DG Q2' 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0 2 13 DG Q5' 7 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.043 0 0 2 14 DT Q2' 26 no 100.0 100.0 1.078 1.078 0.000 4 2 no 0.015 0 0 2 15 DG Q2' 14 no 100.0 100.0 0.108 0.108 0.000 5 0 no 0.000 0 0 2 15 DG Q5' 33 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.062 0 0 2 16 DG Q2' 13 no 100.0 100.0 1.026 1.027 0.000 5 0 no 0.052 0 0 2 16 DG Q5' 22 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.053 0 0 2 17 DG Q2' 21 no 100.0 99.9 2.423 2.426 0.003 5 1 no 0.110 0 0 2 17 DG Q5' 30 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 2 18 DT Q2' 42 no 100.0 100.0 0.002 0.002 0.000 1 1 no 0.110 0 0 2 18 DT Q5' 10 no 100.0 0.0 0.000 0.054 0.054 6 0 no 0.332 0 0 stop_ save_
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