NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
618718 | 5t56 | 30165 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5t56 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 26 _Stereo_assign_list.Swap_count 10 _Stereo_assign_list.Swap_percentage 38.5 _Stereo_assign_list.Deassign_count 22 _Stereo_assign_list.Deassign_percentage 84.6 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 12993.057 _Stereo_assign_list.Total_e_high_states 13644.375 _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 1 GLY QA 25 yes 85.0 17.0 87.019 512.855 425.836 10 8 yes 10.714 80 80 1 2 GLY QA 14 no 75.0 89.1 0.183 0.206 0.022 18 4 no 0.249 0 0 1 4 GLY QA 4 yes 90.0 0.4 4.677 1135.474 1130.797 42 18 yes 8.520 372 402 1 5 HIS QB 15 no 100.0 70.8 2.589 3.655 1.066 18 6 no 0.507 0 2 1 6 VAL QG 3 no 70.0 0.1 2.146 1552.325 1550.179 48 14 yes 12.946 326 382 1 7 PRO QB 8 no 100.0 13.4 2.297 17.201 14.904 26 10 yes 3.725 58 74 1 7 PRO QD 7 no 80.0 1.0 5.320 508.046 502.726 28 14 yes 13.689 80 82 1 8 GLU QB 21 yes 90.0 0.3 2.991 1077.297 1074.306 16 8 yes 13.539 160 160 1 8 GLU QG 10 no 60.0 0.0 0.390 2679.228 2678.838 24 8 yes 15.245 320 320 1 9 TYR QB 23 no 30.0 50.9 0.001 0.003 0.001 14 0 no 0.069 0 0 1 10 PHE QB 9 no 95.0 78.8 2.690 3.412 0.722 24 0 yes 1.581 4 8 1 12 ARG QB 11 no 80.0 76.1 2.995 3.935 0.940 22 0 yes 1.210 6 20 2 2 GLY QA 5 yes 85.0 1.7 4.908 281.047 276.139 34 16 yes 4.513 328 332 2 6 SER QB 26 no 100.0 0.9 6.639 722.099 715.460 8 0 yes 13.084 160 160 2 7 PHE QB 22 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.060 0 0 2 8 TYR QB 18 no 95.0 89.4 0.999 1.117 0.118 16 0 yes 1.010 2 2 3 4 GLY QA 17 yes 100.0 33.0 43.912 133.043 89.131 16 0 yes 7.467 80 80 3 8 GLU QB 12 yes 95.0 18.9 200.132 1058.271 858.140 22 4 yes 12.002 198 244 3 9 TYR QB 1 yes 95.0 1.9 41.735 2215.732 2173.997 58 20 yes 13.789 642 678 4 1 CYS QB 24 no 45.0 29.5 0.605 2.051 1.447 14 6 yes 0.932 0 30 4 2 GLY QA 19 yes 95.0 10.8 30.673 284.485 253.811 16 4 yes 9.924 82 88 4 4 PRO QB 20 yes 100.0 15.1 33.086 219.278 186.192 16 6 yes 11.115 40 40 4 4 PRO QD 6 no 100.0 22.3 150.457 673.669 523.212 30 6 yes 11.692 120 160 4 5 ILE QG 13 no 55.0 3.6 4.710 131.571 126.861 18 4 yes 6.684 146 162 4 6 SER QB 16 no 70.0 7.6 5.889 77.493 71.604 16 0 yes 5.284 80 96 4 7 PHE QB 2 yes 100.0 4.1 14.276 350.883 336.607 50 16 yes 6.105 436 472 stop_ save_
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