NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
383178 | 1jv8 | 5171 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jv8 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 37 _Stereo_assign_list.Swap_count 21 _Stereo_assign_list.Swap_percentage 56.8 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 23 _Stereo_assign_list.Total_e_low_states 4.408 _Stereo_assign_list.Total_e_high_states 90.245 _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 2 PRO QB 2 yes 100.0 98.0 0.506 0.516 0.010 14 0 no 0.157 0 0 1 2 PRO QD 25 yes 100.0 99.8 0.943 0.945 0.002 4 0 no 0.093 0 0 1 4 PHE QB 27 yes 91.3 99.2 0.655 0.661 0.005 4 2 no 0.172 0 0 1 6 LEU QD 1 no 100.0 100.0 6.645 6.645 0.000 18 0 no 0.066 0 0 1 8 PRO QB 35 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 9 PRO QB 15 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.021 0 0 1 9 PRO QD 26 yes 100.0 100.0 0.410 0.410 0.000 4 2 no 0.000 0 0 1 9 PRO QG 31 yes 100.0 100.0 1.103 1.103 0.000 3 0 no 0.000 0 0 1 12 GLY QA 5 no 95.7 100.0 0.011 0.011 0.000 9 0 no 0.259 0 0 1 14 CYS QB 30 yes 100.0 100.0 0.554 0.554 0.000 3 0 no 0.037 0 0 1 15 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 20 ARG QB 14 yes 100.0 100.0 2.016 2.016 0.000 7 0 no 0.025 0 0 1 22 PHE QB 12 yes 100.0 99.6 5.121 5.141 0.020 8 2 no 0.188 0 0 1 23 TYR QB 33 yes 100.0 99.9 2.155 2.157 0.001 3 2 no 0.072 0 0 1 23 TYR QD 36 yes 100.0 100.0 1.701 1.701 0.000 1 0 no 0.000 0 0 1 24 ASN QB 8 yes 100.0 99.8 4.500 4.508 0.007 8 0 no 0.161 0 0 1 24 ASN QD 11 no 100.0 100.0 0.397 0.397 0.000 8 2 no 0.020 0 0 1 28 GLY QA 20 yes 100.0 99.9 0.825 0.825 0.001 5 0 no 0.075 0 0 1 29 LEU QD 10 no 39.1 100.0 2.277 2.278 0.001 8 2 no 0.118 0 0 1 30 CYS QB 19 no 30.4 42.6 0.001 0.002 0.001 5 0 no 0.162 0 0 1 31 GLN QB 24 yes 100.0 100.0 0.558 0.558 0.000 4 0 no 0.015 0 0 1 31 GLN QE 18 no 100.0 100.0 0.694 0.695 0.000 6 4 no 0.021 0 0 1 33 PHE QB 17 yes 100.0 99.8 2.004 2.008 0.004 6 0 no 0.105 0 0 1 34 VAL QG 16 no 100.0 100.0 8.856 8.856 0.000 6 0 no 0.030 0 0 1 35 TYR QB 23 yes 100.0 100.0 0.609 0.609 0.000 4 0 no 0.000 0 0 1 35 TYR QD 3 no 100.0 100.0 20.780 20.780 0.000 12 1 no 0.000 0 0 1 35 TYR QE 13 no 100.0 100.0 12.631 12.631 0.000 7 0 no 0.000 0 0 1 41 LYS QB 22 yes 100.0 100.0 0.459 0.459 0.000 4 0 no 0.046 0 0 1 42 ARG QB 7 yes 95.7 64.0 0.424 0.661 0.238 9 2 no 0.282 0 0 1 43 ASN QB 34 yes 100.0 100.0 0.789 0.789 0.000 2 0 no 0.000 0 0 1 43 ASN QD 4 no 100.0 50.3 4.169 8.283 4.114 12 4 no 0.059 0 0 1 44 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 44 ASN QD 6 no 100.0 100.0 1.043 1.043 0.000 9 1 no 0.000 0 0 1 45 PHE QB 9 yes 100.0 100.0 0.984 0.984 0.000 8 1 no 0.034 0 0 1 47 SER QB 21 yes 100.0 99.9 1.293 1.294 0.001 4 0 no 0.072 0 0 1 51 CYS QB 32 yes 100.0 100.0 0.678 0.678 0.000 3 1 no 0.000 0 0 1 52 MET QB 28 no 100.0 100.0 0.047 0.047 0.000 3 0 no 0.680 0 1 stop_ save_
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