NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
469506 | 1agt | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1agt save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 48 _Stereo_assign_list.Swap_count 8 _Stereo_assign_list.Swap_percentage 16.7 _Stereo_assign_list.Deassign_count 7 _Stereo_assign_list.Deassign_percentage 14.6 _Stereo_assign_list.Model_count 17 _Stereo_assign_list.Total_e_low_states 24.559 _Stereo_assign_list.Total_e_high_states 87.783 _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 45 no 76.5 27.8 0.061 0.218 0.157 3 1 yes 1.488 1 2 1 2 VAL QG 15 no 100.0 99.8 3.983 3.992 0.009 12 6 no 0.245 0 0 1 3 PRO QD 25 no 82.4 61.6 0.426 0.691 0.265 9 6 no 0.989 0 8 1 3 PRO QG 43 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 4 ILE QG 4 no 100.0 100.0 1.853 1.853 0.000 16 4 no 0.030 0 0 1 5 ASN QB 37 no 100.0 100.0 0.036 0.036 0.000 6 4 no 0.000 0 0 1 5 ASN QD 36 yes 100.0 100.0 1.078 1.078 0.000 6 4 no 0.016 0 0 1 6 VAL QG 1 no 100.0 99.4 5.213 5.244 0.031 22 10 no 0.181 0 0 1 7 SER QB 34 no 100.0 98.9 0.353 0.357 0.004 6 0 no 0.091 0 0 1 8 CYS QB 14 no 100.0 99.8 3.478 3.485 0.007 12 4 no 0.111 0 0 1 10 GLY QA 24 yes 100.0 84.1 1.540 1.830 0.290 9 4 no 0.612 0 3 1 12 PRO QB 40 no 100.0 0.0 0.000 0.002 0.002 5 1 no 0.169 0 0 1 12 PRO QD 9 no 100.0 97.6 0.452 0.463 0.011 14 7 no 0.326 0 0 1 12 PRO QG 35 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 13 GLN QB 18 no 88.2 91.5 0.313 0.342 0.029 10 3 no 0.111 0 0 1 13 GLN QE 30 yes 100.0 100.0 1.431 1.432 0.000 8 5 no 0.045 0 0 1 13 GLN QG 29 no 35.3 46.3 0.235 0.508 0.273 8 4 yes 1.167 1 4 1 14 CYS QB 21 no 100.0 100.0 2.234 2.235 0.000 10 5 no 0.036 0 0 1 15 ILE QG 10 no 23.5 62.0 0.037 0.059 0.023 13 0 no 0.156 0 0 1 16 LYS QB 28 no 58.8 76.8 0.120 0.156 0.036 8 4 no 0.254 0 0 1 17 PRO QB 6 no 100.0 96.8 0.131 0.136 0.004 16 8 no 0.243 0 0 1 17 PRO QD 2 no 82.4 7.6 0.589 7.772 7.183 19 13 yes 3.803 17 17 1 17 PRO QG 17 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.000 0 0 1 18 CYS QB 16 no 100.0 99.9 1.430 1.431 0.001 11 2 no 0.072 0 0 1 19 LYS QB 33 no 88.2 87.3 0.054 0.062 0.008 6 0 no 0.230 0 0 1 19 LYS QG 39 no 94.1 30.2 3.167 10.472 7.305 5 1 yes 2.275 15 15 1 22 GLY QA 42 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0 1 23 MET QB 11 no 100.0 98.8 0.285 0.288 0.004 13 5 no 0.148 0 0 1 23 MET QG 22 yes 100.0 59.3 0.261 0.440 0.179 9 1 no 0.868 0 3 1 24 ARG QD 20 no 82.4 66.5 3.194 4.804 1.610 10 5 no 0.192 0 0 1 24 ARG QG 8 no 100.0 24.9 1.634 6.561 4.926 14 5 yes 1.930 11 17 1 25 PHE QB 13 no 100.0 97.6 0.249 0.255 0.006 12 3 no 0.114 0 0 1 25 PHE QD 23 yes 100.0 99.3 13.371 13.464 0.092 9 3 no 0.000 0 0 1 25 PHE QE 46 yes 100.0 100.0 6.485 6.485 0.000 3 2 no 0.000 0 0 1 26 GLY QA 19 yes 100.0 100.0 0.233 0.233 0.000 10 4 no 0.032 0 0 1 27 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 28 CYS QB 7 no 100.0 62.2 3.077 4.948 1.871 14 4 yes 0.836 0 10 1 29 MET QB 32 no 5.9 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 30 ASN QB 38 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0 1 30 ASN QD 44 yes 100.0 100.0 1.075 1.075 0.000 3 1 no 0.018 0 0 1 31 ARG QB 31 no 94.1 100.0 0.099 0.099 0.000 7 0 no 0.000 0 0 1 32 LYS QB 26 no 100.0 100.0 0.137 0.137 0.000 8 0 no 0.000 0 0 1 32 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 CYS QB 3 no 100.0 99.7 0.339 0.339 0.001 17 7 no 0.123 0 0 1 34 HIS QB 12 no 100.0 89.7 1.922 2.142 0.220 12 1 yes 1.670 1 3 1 35 CYS QB 5 no 100.0 99.7 2.646 2.654 0.007 16 6 no 0.115 0 0 1 37 PRO QB 27 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.139 0 0 1 37 PRO QG 41 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0 stop_ save_
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