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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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591421 |
2n25 ![]() ![]() |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n25 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 22 _Stereo_assign_list.Swap_count 2 _Stereo_assign_list.Swap_percentage 9.1 _Stereo_assign_list.Deassign_count 2 _Stereo_assign_list.Deassign_percentage 9.1 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 2.392 _Stereo_assign_list.Total_e_high_states 4.580 _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 32 PHE QB 18 no 80.0 89.0 0.093 0.104 0.011 9 4 no 0.443 0 0 1 33 SER QB 21 no 90.0 88.1 0.058 0.066 0.008 2 0 no 0.817 0 2 1 34 CYS QB 12 no 100.0 98.1 0.531 0.541 0.010 15 2 no 0.354 0 0 1 36 GLU QB 5 no 100.0 0.0 0.000 0.002 0.002 20 8 no 0.127 0 0 1 36 GLU QG 3 no 70.0 27.1 0.121 0.446 0.325 22 10 yes 1.006 1 3 1 37 CYS QB 11 no 70.0 19.9 0.004 0.022 0.018 15 1 no 0.278 0 0 1 38 SER QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 LYS QB 16 no 100.0 100.0 0.016 0.016 0.000 10 0 no 0.205 0 0 1 41 PHE QB 7 no 85.0 84.2 0.155 0.184 0.029 17 4 no 0.500 0 0 1 43 ASP QB 4 no 100.0 63.7 0.022 0.034 0.012 20 0 no 0.240 0 0 1 47 CYS QB 2 no 15.0 24.6 0.047 0.190 0.143 23 8 no 0.621 0 3 1 50 HIS QB 1 no 40.0 34.9 0.056 0.161 0.105 24 2 no 0.503 0 1 1 51 GLU QB 15 no 75.0 67.1 0.025 0.037 0.012 12 4 no 0.190 0 0 1 51 GLU QG 13 no 70.0 44.0 0.035 0.080 0.045 14 4 no 0.433 0 0 1 52 LYS QB 22 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 52 LYS QG 19 no 50.0 81.2 0.015 0.019 0.004 4 0 no 0.152 0 0 1 54 HIS QB 17 yes 95.0 88.6 0.386 0.435 0.050 10 3 no 0.503 0 1 1 56 PRO QB 8 no 60.0 100.0 0.002 0.002 0.000 17 10 no 0.000 0 0 1 56 PRO QD 14 no 35.0 100.0 0.001 0.001 0.000 14 14 no 0.000 0 0 1 56 PRO QG 10 no 70.0 47.3 0.031 0.066 0.035 16 12 no 0.460 0 0 1 57 LEU QB 9 yes 95.0 72.9 0.160 0.219 0.059 16 8 no 0.053 0 0 1 57 LEU QD 6 no 45.0 22.1 0.431 1.956 1.524 19 8 yes 2.245 8 11 stop_ save_
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