NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
577089 | 2mhz | 19661 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mhz save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 33 _Stereo_assign_list.Swap_count 9 _Stereo_assign_list.Swap_percentage 27.3 _Stereo_assign_list.Deassign_count 12 _Stereo_assign_list.Deassign_percentage 36.4 _Stereo_assign_list.Model_count 8 _Stereo_assign_list.Total_e_low_states 33.120 _Stereo_assign_list.Total_e_high_states 114.342 _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 DC Q2' 5 no 100.0 65.3 4.700 7.198 2.498 5 0 yes 1.153 8 32 1 1 DC Q4 33 no 100.0 99.9 2.997 3.001 0.004 1 0 no 0.068 0 0 1 2 DG Q2 32 no 100.0 99.9 3.017 3.019 0.002 1 0 no 0.058 0 0 1 3 DG Q2' 9 no 100.0 66.6 1.463 2.196 0.733 3 0 yes 0.768 0 8 1 3 DG Q2 31 no 100.0 99.8 3.129 3.134 0.005 1 0 no 0.076 0 0 1 4 DA Q2' 3 yes 100.0 35.6 2.313 6.496 4.183 7 0 yes 1.672 8 27 1 4 DA Q6 30 no 100.0 100.0 2.709 2.710 0.001 1 0 no 0.045 0 0 1 5 DC Q2' 2 yes 100.0 2.6 0.213 8.202 7.988 7 0 yes 1.943 24 24 1 5 DC Q4 29 no 100.0 99.6 3.241 3.254 0.013 1 0 no 0.138 0 0 1 7 DA Q2' 14 no 100.0 92.8 3.513 3.784 0.271 2 0 no 0.483 0 0 1 7 DA Q6 28 no 100.0 99.9 2.839 2.842 0.003 1 0 no 0.080 0 0 1 8 DG Q2' 13 yes 100.0 99.4 2.126 2.139 0.013 2 0 no 0.234 0 0 1 8 DG Q2 27 no 100.0 99.8 3.161 3.166 0.006 1 0 no 0.083 0 0 1 9 DA Q2' 12 yes 100.0 82.2 2.277 2.769 0.491 2 0 yes 0.641 0 8 1 9 DA Q6 26 no 100.0 99.9 2.736 2.739 0.003 1 0 no 0.095 0 0 1 10 DA Q2' 11 no 100.0 85.5 1.360 1.591 0.231 2 0 no 0.488 0 0 1 10 DA Q6 25 no 100.0 100.0 2.751 2.752 0.001 1 0 no 0.035 0 0 1 11 DG Q2' 10 yes 100.0 63.0 0.479 0.760 0.281 2 0 no 0.484 0 0 1 11 DG Q2 24 no 100.0 99.8 3.135 3.142 0.007 1 0 no 0.103 0 0 2 1 DC Q4 23 no 100.0 99.6 3.179 3.192 0.013 1 0 no 0.139 0 0 2 3 DT Q2' 22 yes 100.0 93.7 0.755 0.806 0.051 1 0 no 0.237 0 0 2 4 DC Q2' 8 no 100.0 61.6 2.979 4.834 1.855 3 0 yes 0.866 0 24 2 4 DC Q4 21 no 100.0 99.9 3.019 3.023 0.004 1 0 no 0.080 0 0 2 6 DT Q2' 6 yes 100.0 54.6 3.082 5.641 2.559 4 0 yes 1.676 8 8 2 7 DG Q2' 7 no 100.0 74.3 1.548 2.083 0.535 3 0 yes 0.716 0 8 2 7 DG Q2 20 no 100.0 99.9 3.157 3.162 0.005 1 0 no 0.084 0 0 2 8 DT Q2' 19 yes 100.0 32.6 0.646 1.980 1.333 1 0 yes 1.230 8 8 2 9 DC Q2' 1 no 100.0 18.1 1.232 6.809 5.577 7 0 yes 1.513 19 32 2 9 DC Q4 18 no 100.0 99.8 3.070 3.075 0.006 1 0 no 0.082 0 0 2 10 DC Q2' 4 no 100.0 41.7 2.816 6.758 3.942 5 0 yes 1.452 14 32 2 10 DC Q4 17 no 100.0 99.8 3.058 3.064 0.006 1 0 no 0.092 0 0 2 11 DG Q2' 16 yes 100.0 73.2 1.338 1.828 0.490 1 0 yes 0.707 0 8 2 11 DG Q2 15 no 100.0 99.7 3.185 3.195 0.010 1 0 no 0.113 0 0 stop_ save_
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