NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
375879 | 1f84 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1f84 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 41 _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 25 _Stereo_assign_list.Total_e_low_states 0.100 _Stereo_assign_list.Total_e_high_states 20.218 _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 G Q5' 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 3 C Q4 5 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.058 0 0 1 3 C Q5' 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 4 C Q4 8 no 100.0 0.0 0.000 0.004 0.004 9 3 no 0.092 0 0 1 4 C Q5' 21 no 76.0 50.2 0.017 0.033 0.016 4 0 no 0.144 0 0 1 5 G Q5' 40 no 100.0 99.9 1.762 1.763 0.002 1 0 no 0.064 0 0 1 6 A Q5' 7 no 100.0 100.0 0.352 0.352 0.000 9 2 no 0.000 0 0 1 6 A Q6 2 no 20.0 99.9 0.022 0.022 0.000 13 2 no 0.013 0 0 1 7 G Q5' 1 no 72.0 24.1 0.004 0.016 0.012 14 0 no 0.154 0 0 1 8 U Q5' 16 no 100.0 100.0 0.026 0.026 0.000 6 0 no 0.163 0 0 1 9 A Q5' 33 no 100.0 99.9 2.528 2.530 0.002 2 1 no 0.050 0 0 1 9 A Q6 12 no 100.0 99.8 3.035 3.040 0.005 7 1 no 0.087 0 0 1 10 G Q2 11 no 60.0 93.8 0.098 0.104 0.007 7 1 no 0.105 0 0 1 10 G Q5' 26 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0 1 11 U Q5' 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 13 U Q5' 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 15 G Q5' 20 no 100.0 100.0 0.007 0.007 0.000 4 0 no 0.123 0 0 1 16 G Q5' 24 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.035 0 0 1 17 G Q2 38 no 92.0 100.0 0.544 0.544 0.000 1 0 no 0.038 0 0 1 17 G Q5' 15 no 32.0 99.6 0.031 0.031 0.000 6 0 no 0.052 0 0 1 18 U Q5' 3 no 100.0 99.8 2.736 2.740 0.004 11 0 no 0.114 0 0 1 19 C Q4 14 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.083 0 0 1 19 C Q5' 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 20 G Q2 17 no 24.0 78.8 0.068 0.086 0.018 6 1 no 0.146 0 0 1 20 G Q5' 23 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.033 0 0 1 21 C Q4 13 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.102 0 0 1 21 C Q5' 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 22 G Q2 25 no 100.0 99.6 3.548 3.562 0.015 3 1 no 0.145 0 0 1 22 G Q5' 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 23 A Q5' 6 no 100.0 100.0 2.425 2.425 0.000 9 2 no 0.000 0 0 1 23 A Q6 9 no 100.0 100.0 0.140 0.141 0.000 8 2 no 0.014 0 0 1 24 A Q6 18 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0 1 25 A Q5' 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 25 A Q6 32 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0 1 26 G Q2 29 no 24.0 100.0 0.009 0.009 0.000 2 0 no 0.000 0 0 1 26 G Q5' 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 27 G Q5' 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 C Q4 4 no 88.0 96.2 0.129 0.134 0.005 10 3 no 0.088 0 0 1 28 C Q5' 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 29 C Q4 10 no 100.0 100.0 2.640 2.640 0.000 8 3 no 0.030 0 0 1 29 C Q5' 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 stop_ save_
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