NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
478655 | 2l1v | 17106 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l1v save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 48 _Stereo_assign_list.Swap_count 10 _Stereo_assign_list.Swap_percentage 20.8 _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 0.078 _Stereo_assign_list.Total_e_high_states 48.415 _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' 34 yes 100.0 99.7 1.774 1.779 0.005 3 0 no 0.081 0 0 1 2 G Q5' 3 yes 100.0 100.0 1.990 1.990 0.001 13 0 no 0.059 0 0 1 3 A Q5' 26 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.049 0 0 1 3 A Q6 47 no 100.0 100.0 2.029 2.030 0.001 1 0 no 0.040 0 0 1 4 G Q2 46 no 100.0 100.0 1.381 1.381 0.000 1 0 no 0.026 0 0 1 4 G Q5' 40 no 100.0 99.4 0.071 0.072 0.000 2 0 no 0.389 0 0 1 5 A Q5' 28 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.007 0 0 1 5 A Q6 15 no 100.0 100.0 4.381 4.382 0.001 6 2 no 0.061 0 0 1 6 G Q2 39 no 100.0 100.0 1.798 1.798 0.000 2 0 no 0.015 0 0 1 6 G Q5' 17 yes 100.0 100.0 0.122 0.122 0.000 5 1 no 0.023 0 0 1 7 G Q2 2 no 100.0 100.0 2.057 2.058 0.001 15 3 no 0.041 0 0 1 8 U Q5' 45 no 60.0 99.2 0.028 0.028 0.000 1 0 no 0.745 0 1 1 10 C Q5' 38 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0 1 12 A Q5' 37 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 12 A Q6 44 no 100.0 100.0 1.690 1.690 0.000 1 0 no 0.028 0 0 1 13 G Q2 43 no 100.0 100.0 2.683 2.683 0.000 1 0 no 0.021 0 0 1 13 G Q5' 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 14 U Q5' 33 no 100.0 0.0 0.000 0.004 0.004 3 0 no 0.159 0 0 1 15 U Q5' 16 no 5.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0 1 16 A Q5' 12 yes 100.0 100.0 1.064 1.064 0.000 6 1 no 0.000 0 0 1 16 A Q6 25 no 100.0 99.4 2.126 2.139 0.013 4 0 no 0.103 0 0 1 17 U Q5' 4 yes 100.0 99.9 0.359 0.359 0.000 11 2 no 0.041 0 0 1 18 A Q5' 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0 1 18 A Q6 23 no 100.0 98.5 0.426 0.433 0.007 4 0 no 0.124 0 0 1 19 C Q4 8 no 100.0 99.2 2.527 2.546 0.020 7 2 no 0.150 0 0 1 19 C Q5' 19 no 100.0 0.0 0.000 0.001 0.001 5 2 no 0.089 0 0 1 20 C Q4 14 no 100.0 100.0 1.632 1.632 0.000 6 2 no 0.015 0 0 1 20 C Q5' 27 no 100.0 100.0 0.002 0.002 0.000 4 2 no 0.199 0 0 1 21 C Q4 6 no 100.0 99.8 1.674 1.676 0.003 9 2 no 0.051 0 0 1 21 C Q5' 35 yes 100.0 99.9 1.168 1.169 0.001 3 1 no 0.041 0 0 1 22 U Q5' 10 yes 100.0 98.9 0.716 0.724 0.008 6 0 no 0.104 0 0 1 23 C Q4 7 no 100.0 99.8 2.352 2.357 0.005 8 1 no 0.090 0 0 1 23 C Q5' 32 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0 1 24 U Q5' 48 no 35.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0 1 25 A Q5' 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 26 U Q5' 31 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.017 0 0 1 27 A Q5' 9 no 80.0 99.7 0.003 0.003 0.000 6 0 no 0.014 0 0 1 28 A Q5' 21 no 45.0 72.6 0.002 0.003 0.001 4 0 no 0.076 0 0 1 29 A Q5' 30 yes 100.0 99.9 0.336 0.337 0.000 3 0 no 0.078 0 0 1 30 A Q5' 41 yes 100.0 100.0 1.086 1.086 0.000 1 0 no 0.000 0 0 1 30 A Q6 11 no 100.0 100.0 2.393 2.393 0.000 6 1 no 0.042 0 0 1 31 A Q6 5 no 100.0 100.0 1.261 1.261 0.000 10 2 no 0.025 0 0 1 32 A Q6 1 no 100.0 100.0 4.738 4.739 0.001 19 4 no 0.042 0 0 1 33 C Q4 13 no 100.0 100.0 3.631 3.632 0.001 6 2 no 0.051 0 0 1 33 C Q5' 18 no 100.0 92.7 0.000 0.000 0.000 5 2 no 0.049 0 0 1 34 U Q5' 29 no 10.0 3.7 0.000 0.002 0.002 3 0 no 0.158 0 0 1 35 A Q5' 20 yes 100.0 100.0 0.833 0.833 0.000 4 0 no 0.017 0 0 1 36 A Q5' 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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