NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
604099 | 2n4y | 25686 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n4y save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 42 _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 0.271 _Stereo_assign_list.Total_e_high_states 29.251 _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' 8 no 100.0 93.0 1.036 1.114 0.078 11 0 no 0.688 0 1 1 2 DT Q2' 2 no 100.0 100.0 0.517 0.517 0.000 13 0 no 0.000 0 0 1 2 DT Q5' 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 3 DG Q2' 13 no 100.0 100.0 0.267 0.267 0.000 10 0 no 0.000 0 0 1 3 DG Q2 42 no 100.0 100.0 1.190 1.190 0.000 1 0 no 0.028 0 0 1 4 DG Q2' 5 no 30.0 28.8 0.001 0.005 0.003 12 0 no 0.077 0 0 1 4 DG Q2 29 no 100.0 100.0 1.439 1.439 0.000 3 0 no 0.030 0 0 1 4 DG Q5' 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 5 DG Q2' 16 no 100.0 99.8 0.257 0.258 0.001 9 0 no 0.065 0 0 1 5 DG Q2 40 no 100.0 100.0 1.307 1.307 0.000 1 0 no 0.038 0 0 1 5 DG Q5' 27 no 30.0 94.9 0.051 0.053 0.003 4 2 no 0.128 0 0 1 6 DC Q2' 14 no 100.0 99.8 0.591 0.592 0.001 10 2 no 0.050 0 0 1 6 DC Q5' 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 7 DG Q2' 1 no 100.0 93.2 0.409 0.439 0.030 13 0 no 0.355 0 0 1 7 DG Q2 39 no 100.0 100.0 1.316 1.316 0.000 1 0 no 0.006 0 0 1 7 DG Q5' 24 no 40.0 76.0 0.043 0.057 0.014 6 0 no 0.178 0 0 1 8 DG Q2' 12 no 100.0 99.9 0.333 0.333 0.000 10 0 no 0.047 0 0 1 8 DG Q2 38 no 100.0 100.0 1.225 1.225 0.000 1 0 no 0.042 0 0 1 9 DG Q2' 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 9 DG Q2 37 no 100.0 100.0 1.627 1.627 0.000 1 0 no 0.003 0 0 1 9 DG Q5' 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0 1 10 DA Q2' 4 no 100.0 54.0 0.125 0.232 0.107 12 0 no 0.589 0 2 1 11 DC Q2' 11 no 100.0 100.0 1.728 1.729 0.001 10 0 no 0.077 0 0 1 12 DT Q2' 10 no 100.0 97.0 0.707 0.729 0.022 10 0 no 0.423 0 0 1 13 DG Q2' 19 no 100.0 97.0 0.237 0.244 0.007 8 0 no 0.168 0 0 1 14 DG Q2' 9 no 100.0 100.0 1.496 1.496 0.000 10 0 no 0.000 0 0 1 14 DG Q2 36 no 100.0 100.0 1.598 1.598 0.000 1 0 no 0.035 0 0 1 14 DG Q5' 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 15 DG Q2' 7 no 100.0 100.0 0.212 0.212 0.000 11 0 no 0.000 0 0 1 15 DG Q2 28 no 100.0 100.0 1.518 1.518 0.000 3 0 no 0.026 0 0 1 16 DG Q2' 22 no 100.0 100.0 0.276 0.276 0.000 6 0 no 0.000 0 0 1 16 DG Q2 34 no 100.0 100.0 1.466 1.466 0.000 1 0 no 0.000 0 0 1 17 DA Q2' 18 no 100.0 99.6 0.503 0.505 0.002 8 0 no 0.078 0 0 1 18 DG Q2' 15 no 100.0 99.8 0.823 0.824 0.001 9 0 no 0.064 0 0 1 18 DG Q2 33 no 100.0 100.0 1.363 1.363 0.000 1 0 no 0.000 0 0 1 19 DT Q2' 21 no 100.0 100.0 0.446 0.446 0.000 6 0 no 0.017 0 0 1 20 DG Q2' 6 no 100.0 100.0 1.753 1.753 0.000 11 0 no 0.025 0 0 1 20 DG Q2 32 no 100.0 100.0 1.225 1.225 0.000 1 0 no 0.018 0 0 1 21 DG Q2' 3 no 100.0 100.0 0.639 0.639 0.000 12 0 no 0.000 0 0 1 21 DG Q2 31 no 100.0 100.0 1.256 1.256 0.000 1 0 no 0.005 0 0 1 22 DT Q2' 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 22 DT Q5' 20 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.057 0 0 stop_ save_
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