NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
604491 | 2n3m | 25651 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n3m save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 44 _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 0.048 _Stereo_assign_list.Total_e_high_states 26.246 _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 DT Q2' 17 no 100.0 99.8 0.710 0.712 0.001 4 0 no 0.076 0 0 1 2 DG Q2' 16 no 100.0 100.0 0.413 0.413 0.000 4 0 no 0.019 0 0 1 2 DG Q2 44 no 100.0 99.8 0.748 0.750 0.002 1 0 no 0.092 0 0 1 2 DG Q5' 28 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.089 0 0 1 3 DG Q2' 8 no 100.0 99.9 0.251 0.252 0.000 5 0 no 0.044 0 0 1 3 DG Q2 43 no 100.0 100.0 0.932 0.933 0.000 1 0 no 0.044 0 0 1 4 DT Q2' 15 no 100.0 100.0 0.585 0.585 0.000 4 0 no 0.028 0 0 1 4 DT Q5' 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.061 0 0 1 5 DG Q2' 2 no 100.0 100.0 0.305 0.305 0.000 7 0 no 0.000 0 0 1 5 DG Q2 42 no 100.0 100.0 1.479 1.479 0.000 1 0 no 0.009 0 0 1 6 DG Q2 41 no 100.0 100.0 0.961 0.962 0.000 1 0 no 0.049 0 0 1 7 DT Q2' 26 no 70.0 99.2 0.105 0.106 0.001 2 0 no 0.083 0 0 1 8 DG Q2' 7 no 100.0 99.9 0.790 0.791 0.000 6 0 no 0.043 0 0 1 8 DG Q2 40 no 100.0 100.0 0.952 0.952 0.000 1 0 no 0.043 0 0 1 9 DG Q2' 14 no 100.0 99.9 0.433 0.433 0.000 4 0 no 0.044 0 0 1 9 DG Q2 39 no 100.0 98.3 0.780 0.793 0.014 1 0 no 0.167 0 0 1 11 DT Q2' 1 no 100.0 99.7 0.887 0.890 0.003 11 0 no 0.064 0 0 1 12 DG Q2 38 no 100.0 99.9 1.036 1.038 0.001 1 0 no 0.077 0 0 1 13 DT Q2' 13 no 100.0 99.9 0.196 0.196 0.000 4 0 no 0.054 0 0 1 14 DT Q2' 6 no 100.0 99.7 0.482 0.484 0.002 6 0 no 0.060 0 0 1 15 DG Q2' 12 no 100.0 99.5 0.507 0.509 0.002 4 0 no 0.075 0 0 1 15 DG Q2 37 no 100.0 99.9 1.598 1.599 0.001 1 0 no 0.096 0 0 1 15 DG Q5' 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 16 DT Q2' 24 no 100.0 99.9 0.189 0.190 0.000 2 0 no 0.034 0 0 1 17 DG Q2' 11 no 100.0 99.9 0.584 0.585 0.001 4 0 no 0.074 0 0 1 17 DG Q2 36 no 100.0 99.9 0.913 0.914 0.001 1 0 no 0.054 0 0 1 17 DG Q5' 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 18 DG Q2' 22 no 100.0 100.0 0.220 0.220 0.000 2 0 no 0.031 0 0 1 18 DG Q2 35 no 100.0 99.8 1.080 1.082 0.002 1 0 no 0.069 0 0 1 19 DT Q5' 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0 1 20 DG Q2' 5 no 100.0 99.9 0.767 0.768 0.001 6 0 no 0.055 0 0 1 20 DG Q2 34 no 100.0 100.0 1.340 1.340 0.000 1 0 no 0.049 0 0 1 21 DG Q2 33 no 100.0 99.9 1.122 1.124 0.001 1 0 no 0.093 0 0 1 22 DT Q5' 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0 1 23 DG Q2' 4 no 80.0 98.5 0.111 0.113 0.002 6 0 no 0.064 0 0 1 23 DG Q2 32 no 100.0 99.9 0.919 0.920 0.001 1 0 no 0.065 0 0 1 24 DG Q2' 19 no 100.0 100.0 0.308 0.308 0.000 2 0 no 0.000 0 0 1 24 DG Q2 31 no 100.0 99.9 1.140 1.141 0.001 1 0 no 0.077 0 0 1 25 DT Q2' 10 no 100.0 99.9 0.172 0.172 0.000 4 0 no 0.028 0 0 1 26 DG Q2' 9 no 100.0 100.0 0.560 0.560 0.000 4 0 no 0.021 0 0 1 26 DG Q2 30 no 100.0 100.0 1.001 1.001 0.000 1 0 no 0.041 0 0 1 27 DG Q2' 3 no 100.0 99.4 0.285 0.287 0.002 6 0 no 0.081 0 0 1 27 DG Q2 29 no 100.0 99.7 1.038 1.041 0.003 1 0 no 0.118 0 0 1 28 DT Q2' 18 no 100.0 99.8 0.297 0.297 0.000 2 0 no 0.052 0 0 stop_ save_
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