NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
655437 | 7bfx | 34588 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_7bfx save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 42 _Stereo_assign_list.Swap_count 3 _Stereo_assign_list.Swap_percentage 7.1 _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 0.199 _Stereo_assign_list.Total_e_high_states 2.012 _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 1 DA Q2' 4 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0 1 1 DA Q5' 39 no 30.0 65.0 0.027 0.042 0.015 2 0 no 0.251 0 0 1 2 DG Q2' 9 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 2 DG Q5' 30 no 60.0 94.6 0.037 0.039 0.002 3 0 no 0.090 0 0 1 3 DC Q2' 13 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.039 0 0 1 3 DC Q5' 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0 1 4 DA Q2' 12 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.033 0 0 1 4 DA Q5' 37 no 100.0 100.0 0.015 0.015 0.000 2 0 no 0.266 0 0 1 5 DA Q2' 3 no 90.0 100.0 0.033 0.033 0.000 9 0 no 0.000 0 0 1 5 DA Q5' 29 no 100.0 0.0 0.000 0.004 0.004 3 0 no 0.188 0 0 1 6 DT Q2' 11 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 6 DT Q5' 28 no 100.0 100.0 0.023 0.023 0.000 3 0 no 0.248 0 0 1 7 DC Q2' 20 yes 100.0 100.0 0.873 0.873 0.000 5 0 no 0.030 0 0 1 7 DC Q5' 36 no 20.0 87.3 0.012 0.014 0.002 2 0 no 0.130 0 0 1 8 DC Q2' 14 no 100.0 100.0 0.032 0.032 0.000 7 1 no 0.483 0 0 1 8 DC Q4 42 no 10.0 100.0 0.011 0.011 0.000 1 0 no 0.000 0 0 1 8 DC Q5' 27 no 30.0 76.0 0.025 0.032 0.008 3 0 no 0.266 0 0 1 9 DC Q2' 2 no 20.0 100.0 0.001 0.001 0.000 9 0 no 0.000 0 0 1 9 DC Q5' 21 no 100.0 90.7 0.032 0.036 0.003 4 1 no 0.483 0 0 1 10 DC Q2' 1 no 80.0 100.0 0.004 0.004 0.000 10 0 no 0.000 0 0 1 10 DC Q5' 26 no 90.0 98.6 0.001 0.001 0.000 3 0 no 0.097 0 0 1 11 DC Q2' 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0 1 11 DC Q5' 35 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.085 0 0 1 12 DC Q2' 7 no 60.0 23.6 0.002 0.008 0.006 8 0 no 0.246 0 0 1 12 DC Q5' 34 no 40.0 95.4 0.126 0.132 0.006 2 0 no 0.191 0 0 1 13 DG Q2' 19 yes 100.0 100.0 0.251 0.251 0.000 5 0 no 0.000 0 0 1 13 DG Q5' 41 no 90.0 36.9 0.003 0.009 0.006 1 0 no 0.258 0 0 1 14 DG Q2' 10 no 50.0 100.0 0.004 0.004 0.000 7 0 no 0.000 0 0 1 14 DG Q5' 25 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.119 0 0 1 15 DA Q2' 6 no 100.0 100.0 0.036 0.036 0.000 8 0 no 0.000 0 0 1 15 DA Q5' 24 no 0.0 0.0 0.000 0.016 0.016 3 0 no 0.234 0 0 1 16 DT Q2' 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 16 DT Q5' 33 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.135 0 0 1 17 DT Q2' 18 yes 100.0 100.0 0.141 0.141 0.000 5 0 no 0.000 0 0 1 17 DT Q5' 32 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.144 0 0 1 18 DG Q2' 17 no 70.0 100.0 0.017 0.017 0.000 5 0 no 0.000 0 0 1 18 DG Q5' 23 no 60.0 73.7 0.017 0.023 0.006 3 0 no 0.181 0 0 1 19 DC Q2' 5 no 80.0 42.2 0.079 0.188 0.108 8 0 no 0.545 0 3 1 19 DC Q4 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 19 DC Q5' 31 no 10.0 100.0 0.004 0.004 0.000 2 0 no 0.000 0 0 1 20 DT Q2' 15 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.003 0 0 1 20 DT Q5' 22 no 0.0 0.0 0.000 0.012 0.012 3 0 no 0.315 0 0 stop_ save_
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