NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
569291 | 2m8r | 19266 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m8r save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 17 _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 0.077 _Stereo_assign_list.Total_e_high_states 4.844 _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 8 ILE QG 4 no 20.0 75.2 0.056 0.074 0.018 9 0 no 0.274 0 0 1 16 ILE QG 16 no 35.0 86.8 0.019 0.021 0.003 2 0 no 0.238 0 0 1 23 ILE QG 9 no 100.0 99.8 0.127 0.128 0.000 5 0 no 0.042 0 0 1 24 ILE QG 3 no 90.0 99.9 0.747 0.748 0.001 10 0 no 0.114 0 0 1 30 ILE QG 5 no 100.0 100.0 0.419 0.419 0.000 6 0 no 0.000 0 0 1 51 ILE QG 11 no 80.0 100.0 0.075 0.075 0.000 4 0 no 0.000 0 0 1 54 ILE QG 12 no 65.0 98.0 0.151 0.154 0.003 3 0 no 0.104 0 0 1 87 ILE QG 8 no 50.0 85.7 0.085 0.100 0.014 5 0 no 0.302 0 0 1 89 ILE QG 17 no 15.0 100.0 0.028 0.028 0.000 1 0 no 0.000 0 0 1 90 ILE QG 15 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.129 0 0 1 91 ILE QG 7 no 90.0 98.4 0.209 0.213 0.003 5 0 no 0.096 0 0 1 95 ILE QG 14 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 98 ILE QG 13 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.144 0 0 1 99 ILE QG 6 no 10.0 43.8 0.010 0.023 0.013 5 0 no 0.169 0 0 1 100 ILE QG 10 no 100.0 100.0 1.061 1.061 0.000 4 0 no 0.015 0 0 1 104 ILE QG 2 no 100.0 93.2 0.102 0.110 0.007 11 0 no 0.106 0 0 1 107 ILE QG 1 no 100.0 100.0 1.678 1.678 0.000 11 0 no 0.042 0 0 stop_ save_
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