NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
576988 | 2mb4 | 19389 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mb4 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 34 _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 0.209 _Stereo_assign_list.Total_e_high_states 81.934 _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 2 1 DA Q2' 4 no 100.0 96.5 0.127 0.132 0.005 36 8 no 0.048 0 0 2 1 DA Q5' 2 no 100.0 99.9 2.713 2.717 0.003 44 8 no 0.061 0 0 2 2 DG Q2' 14 no 100.0 91.1 0.098 0.108 0.010 22 4 no 0.074 0 0 2 2 DG Q5' 1 no 100.0 99.4 1.124 1.131 0.007 46 6 no 0.062 0 0 2 3 DG Q2' 3 no 100.0 99.8 9.368 9.391 0.023 38 2 no 0.125 0 0 2 3 DG Q2 34 no 100.0 100.0 3.722 3.722 0.001 2 0 no 0.050 0 0 2 3 DG Q5' 20 no 100.0 99.2 2.067 2.084 0.017 14 4 no 0.182 0 0 2 4 DG Q2' 17 no 100.0 99.9 0.748 0.749 0.001 18 2 no 0.058 0 0 2 4 DG Q5' 22 no 10.0 99.8 0.016 0.016 0.000 12 0 no 0.011 0 0 2 5 DG Q2' 5 no 100.0 96.9 2.691 2.776 0.085 34 2 no 0.525 0 2 2 5 DG Q2 33 no 100.0 99.9 3.276 3.278 0.002 2 0 no 0.059 0 0 2 6 DG Q2' 12 no 100.0 100.0 0.743 0.743 0.000 22 0 no 0.019 0 0 2 6 DG Q2 32 no 100.0 100.0 4.035 4.035 0.000 2 0 no 0.022 0 0 2 7 DG Q2' 21 no 100.0 90.5 0.033 0.037 0.003 12 0 no 0.061 0 0 2 7 DG Q2 31 no 100.0 99.9 2.998 3.002 0.004 2 0 no 0.065 0 0 2 8 DA Q2' 19 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.012 0 0 2 9 DG Q2' 8 no 100.0 100.0 1.128 1.128 0.000 28 0 no 0.029 0 0 2 9 DG Q2 30 no 100.0 99.9 3.497 3.500 0.003 2 0 no 0.071 0 0 2 10 DG Q2' 15 no 100.0 99.9 2.743 2.745 0.002 20 0 no 0.036 0 0 2 10 DG Q2 29 no 100.0 99.9 3.119 3.121 0.002 2 0 no 0.047 0 0 2 11 DG Q2' 16 no 100.0 99.5 0.301 0.303 0.002 18 0 no 0.055 0 0 2 11 DG Q2 28 no 100.0 99.9 3.926 3.929 0.003 2 0 no 0.083 0 0 2 12 DA Q2' 18 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.009 0 0 2 13 DG Q2' 7 no 100.0 100.0 1.402 1.402 0.000 28 0 no 0.024 0 0 2 13 DG Q2 27 no 100.0 100.0 3.167 3.168 0.001 2 0 no 0.035 0 0 2 14 DG Q2' 11 no 100.0 98.6 0.382 0.387 0.005 22 0 no 0.051 0 0 2 14 DG Q2 26 no 100.0 99.9 3.512 3.515 0.004 2 0 no 0.060 0 0 2 15 DG Q2' 10 no 100.0 100.0 3.274 3.275 0.001 22 0 no 0.033 0 0 2 15 DG Q2 25 no 100.0 100.0 3.406 3.406 0.000 2 0 no 0.007 0 0 2 16 DT Q2' 13 no 100.0 100.0 1.887 1.887 0.000 22 2 no 0.021 0 0 2 17 DG Q2' 9 no 100.0 99.7 1.933 1.940 0.006 26 2 no 0.066 0 0 2 17 DG Q2 24 no 100.0 99.9 3.400 3.404 0.004 2 0 no 0.064 0 0 2 18 DG Q2' 6 no 100.0 99.9 7.762 7.772 0.010 28 0 no 0.076 0 0 2 18 DG Q2 23 no 100.0 100.0 3.127 3.128 0.001 2 0 no 0.039 0 0 stop_ save_
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