NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
503064 | 2l2r | 17152 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l2r save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 40 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 1 _Stereo_assign_list.Deassign_percentage 2.5 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 1.027 _Stereo_assign_list.Total_e_high_states 83.899 _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 6 SER QB 20 no 90.0 100.0 0.699 0.699 0.000 3 0 no 0.027 0 0 1 7 CYS QB 8 no 100.0 100.0 0.571 0.571 0.000 7 4 no 0.029 0 0 1 8 ARG QB 10 no 100.0 99.9 0.487 0.488 0.001 5 1 no 0.035 0 0 1 10 GLN QB 14 no 100.0 98.7 0.808 0.819 0.011 4 0 no 0.112 0 0 1 10 GLN QE 32 no 100.0 100.0 0.126 0.126 0.000 2 2 no 0.000 0 0 1 10 GLN QG 16 no 100.0 99.9 0.984 0.985 0.001 4 2 no 0.028 0 0 1 11 CYS QB 3 no 100.0 99.9 3.956 3.958 0.002 12 5 no 0.057 0 0 1 12 MET QG 7 no 100.0 100.0 1.568 1.568 0.000 7 4 no 0.011 0 0 1 13 ARG QG 31 no 5.0 98.5 0.001 0.001 0.000 2 0 no 0.011 0 0 1 14 ARG QB 4 no 100.0 100.0 3.722 3.722 0.000 7 0 no 0.014 0 0 1 14 ARG QG 39 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.026 0 0 1 15 HIS QB 6 no 100.0 99.0 6.252 6.315 0.063 7 4 no 0.781 0 2 1 16 GLU QB 19 no 100.0 100.0 0.761 0.761 0.000 3 0 no 0.000 0 0 1 17 ASP QB 30 no 45.0 99.1 0.015 0.015 0.000 2 0 no 0.053 0 0 1 18 GLU QB 17 no 90.0 93.5 2.666 2.851 0.185 4 3 no 0.879 0 4 1 18 GLU QG 29 no 65.0 22.2 0.007 0.032 0.025 2 0 no 0.541 0 2 1 19 PRO QD 28 no 100.0 100.0 0.207 0.207 0.000 2 0 no 0.000 0 0 1 19 PRO QG 38 no 100.0 100.0 1.111 1.111 0.000 1 0 no 0.000 0 0 1 20 TRP QB 27 no 90.0 100.0 0.219 0.219 0.000 2 0 no 0.000 0 0 1 21 ARG QB 12 no 100.0 50.2 0.278 0.554 0.276 5 2 no 0.167 0 0 1 21 ARG QD 9 no 75.0 77.7 1.384 1.783 0.398 6 5 yes 1.111 2 12 1 21 ARG QG 5 no 100.0 99.7 0.855 0.858 0.002 7 4 no 0.066 0 0 1 22 VAL QG 1 no 100.0 100.0 15.249 15.253 0.004 19 8 no 0.065 0 0 1 23 GLN QB 37 no 55.0 91.6 0.363 0.396 0.033 1 0 no 0.277 0 0 1 24 GLU QB 13 no 100.0 99.9 0.765 0.766 0.001 4 0 no 0.035 0 0 1 25 CYS QB 11 no 100.0 100.0 3.861 3.861 0.001 5 2 no 0.037 0 0 1 26 VAL QG 2 no 100.0 100.0 28.985 28.986 0.001 19 10 no 0.029 0 0 1 28 GLN QE 36 no 100.0 100.0 1.436 1.436 0.000 1 0 no 0.000 0 0 1 28 GLN QG 26 no 95.0 84.3 0.001 0.001 0.000 2 0 no 0.113 0 0 1 29 CYS QB 18 no 100.0 100.0 1.011 1.011 0.000 3 0 no 0.052 0 0 1 30 ARG QB 15 no 100.0 100.0 1.155 1.155 0.000 4 1 no 0.039 0 0 1 30 ARG QD 40 no 100.0 100.0 1.856 1.856 0.000 1 1 no 0.028 0 0 1 31 ARG QG 35 no 80.0 100.0 0.407 0.407 0.000 1 0 no 0.002 0 0 1 32 ARG QG 25 no 80.0 100.0 0.048 0.048 0.000 2 0 no 0.000 0 0 1 33 ARG QB 34 no 100.0 98.9 0.753 0.762 0.008 1 0 no 0.287 0 0 1 33 ARG QG 24 no 100.0 97.8 0.017 0.017 0.000 2 0 no 0.362 0 0 1 34 GLY QA 23 no 100.0 100.0 0.093 0.093 0.000 2 0 no 0.000 0 0 1 35 GLY QA 33 no 40.0 51.6 0.001 0.001 0.001 1 0 no 0.062 0 0 1 36 GLY QA 22 no 15.0 16.2 0.000 0.001 0.001 2 0 no 0.138 0 0 1 37 ASP QB 21 no 65.0 94.1 0.194 0.206 0.012 2 0 no 0.215 0 0 stop_ save_
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