NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
570566 | 2mch | 19439 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mch save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 51 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 7 _Stereo_assign_list.Deassign_percentage 13.7 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 252.270 _Stereo_assign_list.Total_e_high_states 297.793 _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 15 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0 1 15 LEU QD 43 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.093 0 0 1 18 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0 1 18 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 19 HIS QB 8 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.021 0 0 1 22 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 23 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 24 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 24 LEU QD 3 no 100.0 0.0 0.000 0.002 0.002 16 8 no 0.053 0 0 1 27 LEU QB 12 no 0.0 0.0 0.000 24.022 24.022 8 2 yes 4.096 40 40 1 27 LEU QD 7 no 100.0 64.2 22.076 34.382 12.306 11 2 yes 3.608 20 20 1 28 PRO QB 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 28 PRO QD 40 no 100.0 0.0 0.000 55.604 55.604 4 0 yes 5.714 40 40 1 28 PRO QG 39 no 100.0 0.0 0.000 50.817 50.817 4 0 yes 5.862 40 40 1 29 VAL QG 5 no 90.0 0.0 0.000 21.765 21.765 14 0 yes 3.733 40 40 1 33 ASP QB 2 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 1 36 VAL QG 23 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.125 0 0 1 37 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0 1 37 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 38 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 39 PHE QB 11 no 100.0 99.5 0.651 0.654 0.003 8 0 no 0.085 0 0 1 40 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0 1 41 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 42 TRP QB 6 no 100.0 100.0 0.411 0.411 0.000 13 2 no 0.009 0 0 1 43 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.065 0 0 1 43 GLU QG 50 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.142 0 0 1 45 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 45 ARG QG 20 no 100.0 0.0 0.000 0.037 0.037 6 0 no 0.247 0 0 1 46 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 47 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.015 0 0 1 50 PRO QD 19 no 100.0 99.1 1.005 1.014 0.009 6 0 no 0.141 0 0 1 50 PRO QG 29 no 100.0 99.7 2.322 2.330 0.008 5 0 no 0.109 0 0 1 51 TRP QB 18 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.047 0 0 1 52 LEU QB 4 no 100.0 100.0 5.688 5.689 0.001 15 6 no 0.041 0 0 1 52 LEU QD 9 no 100.0 0.0 0.000 0.007 0.007 10 4 no 0.189 0 0 1 54 LEU QB 25 no 100.0 100.0 0.603 0.603 0.000 6 2 no 0.000 0 0 1 54 LEU QD 1 no 100.0 100.0 12.766 12.767 0.000 17 6 no 0.049 0 0 1 55 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0 1 56 MET QG 24 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.112 0 0 1 58 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0 1 59 LYS QB 31 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.117 0 0 1 62 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0 1 63 ARG QB 16 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.082 0 0 1 64 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 64 ARG QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 65 TYR QB 15 no 10.0 0.0 0.000 81.184 81.184 6 0 yes 7.074 40 40 1 66 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 67 HIS QB 13 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 68 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 68 LEU QD 10 no 0.0 0.0 0.000 6.485 6.485 8 0 yes 2.060 40 40 stop_ save_
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