NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
377116 | 1g22 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1g22 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 25 _Stereo_assign_list.Swap_count 7 _Stereo_assign_list.Swap_percentage 28.0 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 1 _Stereo_assign_list.Total_e_low_states 0.774 _Stereo_assign_list.Total_e_high_states 83.818 _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 2 DC Q2' 6 no 100.0 94.1 5.847 6.210 0.364 6 2 no 0.000 0 0 1 2 DC Q4 16 yes 100.0 100.0 6.080 6.080 0.000 4 2 no 0.007 0 0 1 3 DA Q2' 3 no 100.0 99.9 4.360 4.363 0.002 6 1 no 0.037 0 0 1 3 DA Q6 24 no 100.0 100.0 0.004 0.004 0.000 2 0 no 0.065 0 0 1 4 DT Q2' 10 no 100.0 99.9 1.340 1.340 0.001 4 1 no 0.029 0 0 1 4 DT Q5' 23 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.087 0 0 1 5 DT Q2' 22 no 100.0 100.0 1.910 1.910 0.000 2 0 no 0.004 0 0 1 6 DC Q2' 2 no 100.0 94.0 4.142 4.405 0.264 8 2 no 0.034 0 0 1 6 DC Q4 8 yes 100.0 100.0 6.027 6.027 0.000 5 2 no 0.004 0 0 1 6 DC Q5' 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 7 DC Q2' 5 no 100.0 100.0 2.149 2.150 0.001 6 2 no 0.028 0 0 1 7 DC Q4 15 yes 100.0 100.0 3.636 3.636 0.000 4 2 no 0.000 0 0 1 8 DA Q2' 20 no 100.0 100.0 1.574 1.574 0.000 3 0 no 0.014 0 0 1 9 DU Q2' 19 no 100.0 100.0 0.335 0.335 0.000 3 0 no 0.000 0 0 1 10 DT Q2' 21 no 100.0 99.9 1.979 1.981 0.002 2 0 no 0.044 0 0 1 11 DC Q2' 14 no 100.0 97.8 1.916 1.960 0.044 4 2 no 0.036 0 0 1 11 DC Q4 4 yes 100.0 100.0 6.193 6.194 0.000 6 2 no 0.011 0 0 1 12 DC Q2' 7 no 100.0 99.8 4.518 4.529 0.011 5 2 no 0.000 0 0 1 12 DC Q4 13 yes 100.0 100.0 6.299 6.299 0.000 4 2 no 0.003 0 0 1 13 DU Q2' 1 no 100.0 99.0 7.566 7.639 0.073 10 0 no 0.211 0 0 1 15 DT Q2' 18 no 100.0 99.8 3.657 3.662 0.006 3 0 no 0.075 0 0 1 16 DC Q2' 12 no 100.0 100.0 0.865 0.865 0.000 4 2 no 0.000 0 0 1 16 DC Q4 11 yes 100.0 100.0 6.382 6.382 0.000 4 2 no 0.000 0 0 1 17 DC Q2' 17 no 100.0 100.0 1.535 1.535 0.000 3 0 no 0.000 0 0 1 17 DC Q4 9 yes 100.0 100.0 4.727 4.728 0.000 4 0 no 0.008 0 0 stop_ save_
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