NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
372053 | 1d2j | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1d2j save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 41 _Stereo_assign_list.Swap_count 1 _Stereo_assign_list.Swap_percentage 2.4 _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 0.105 _Stereo_assign_list.Total_e_high_states 18.683 _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 4 CYS QB 21 no 25.0 93.3 0.252 0.270 0.018 7 0 no 0.191 0 0 1 5 ARG QB 20 no 85.0 99.7 0.336 0.337 0.001 8 1 no 0.127 0 0 1 5 ARG QG 37 no 95.0 98.1 0.091 0.093 0.002 4 0 no 0.092 0 0 1 6 PRO QB 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 6 PRO QD 11 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.000 0 0 1 6 PRO QG 23 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.000 0 0 1 7 ASP QB 32 no 30.0 54.0 0.001 0.002 0.001 5 0 no 0.130 0 0 1 8 GLU QG 2 no 100.0 99.5 2.431 2.444 0.013 15 2 no 0.164 0 0 1 9 PHE QB 15 no 20.0 59.9 0.000 0.000 0.000 10 2 no 0.029 0 0 1 10 GLN QB 22 no 100.0 100.0 0.069 0.069 0.000 7 1 no 0.000 0 0 1 10 GLN QE 38 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.046 0 0 1 11 CYS QB 17 no 100.0 99.8 1.327 1.330 0.003 9 0 no 0.125 0 0 1 12 SER QB 27 no 55.0 100.0 0.055 0.055 0.000 6 0 no 0.000 0 0 1 13 ASP QB 26 no 15.0 100.0 0.019 0.019 0.000 6 0 no 0.005 0 0 1 14 GLY QA 36 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.009 0 0 1 15 ASN QB 31 no 100.0 97.7 0.161 0.165 0.004 5 0 no 0.174 0 0 1 15 ASN QD 40 no 5.0 75.7 0.011 0.014 0.003 2 1 no 0.115 0 0 1 16 CYS QB 4 no 100.0 96.3 0.292 0.303 0.011 14 2 no 0.135 0 0 1 17 ILE QG 1 no 100.0 99.2 1.853 1.868 0.015 15 2 no 0.187 0 0 1 18 HIS QB 14 no 85.0 93.0 0.013 0.014 0.001 10 0 no 0.083 0 0 1 19 GLY QA 13 yes 100.0 100.0 0.131 0.131 0.000 10 0 no 0.010 0 0 1 20 SER QB 35 no 25.0 98.2 0.009 0.009 0.000 4 0 no 0.044 0 0 1 21 ARG QB 12 no 100.0 100.0 0.003 0.003 0.000 10 0 no 0.083 0 0 1 22 GLN QB 7 no 100.0 99.9 4.174 4.178 0.004 12 6 no 0.104 0 0 1 22 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 22 GLN QG 10 no 100.0 99.6 0.909 0.913 0.003 11 6 no 0.098 0 0 1 23 CYS QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 24 ASP QB 30 no 100.0 99.8 1.551 1.555 0.004 5 0 no 0.202 0 0 1 25 ARG QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 28 ASP QB 16 no 100.0 100.0 0.096 0.096 0.000 9 0 no 0.000 0 0 1 29 CYS QB 3 no 100.0 99.8 0.635 0.636 0.001 14 1 no 0.082 0 0 1 31 ASP QB 29 no 25.0 100.0 0.036 0.036 0.000 5 0 no 0.000 0 0 1 32 LEU QB 9 no 25.0 91.0 0.097 0.107 0.010 11 4 no 0.109 0 0 1 32 LEU QD 5 no 100.0 100.0 1.430 1.430 0.000 14 3 no 0.016 0 0 1 33 SER QB 19 no 100.0 100.0 0.127 0.127 0.000 8 1 no 0.020 0 0 1 34 ASP QB 6 no 100.0 99.9 1.773 1.775 0.002 12 0 no 0.105 0 0 1 35 GLU QG 18 no 25.0 99.8 0.244 0.244 0.000 8 0 no 0.080 0 0 1 36 VAL QG 8 no 45.0 100.0 0.001 0.001 0.000 11 1 no 0.000 0 0 1 37 GLY QA 33 no 100.0 100.0 0.013 0.013 0.000 4 0 no 0.118 0 0 1 38 CYS QB 24 no 55.0 98.2 0.439 0.447 0.008 6 0 no 0.262 0 0 1 40 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 stop_ save_
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