NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
427075 | 2hiu | 1344 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2hiu save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 60 _Stereo_assign_list.Swap_count 12 _Stereo_assign_list.Swap_percentage 20.0 _Stereo_assign_list.Deassign_count 8 _Stereo_assign_list.Deassign_percentage 13.3 _Stereo_assign_list.Model_count 10 _Stereo_assign_list.Total_e_low_states 30.739 _Stereo_assign_list.Total_e_high_states 137.299 _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 ILE QG 14 no 90.0 0.0 0.000 1.023 1.023 6 4 no 0.659 0 1 1 4 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 4 GLU QG 51 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.056 0 0 1 5 GLN QB 34 yes 80.0 77.9 0.146 0.188 0.041 3 0 no 0.252 0 0 1 6 CYS QB 26 no 20.0 91.1 0.055 0.060 0.005 4 1 no 0.639 0 1 1 7 CYS QB 33 yes 100.0 95.1 1.812 1.905 0.093 3 0 no 0.331 0 0 1 9 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 10 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 11 CYS QB 12 no 100.0 0.0 0.000 0.080 0.080 6 0 no 0.277 0 0 1 12 SER QB 60 no 100.0 100.0 0.065 0.065 0.000 1 0 no 0.000 0 0 1 13 LEU QB 11 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.111 0 0 1 14 TYR QB 59 yes 100.0 100.0 0.208 0.208 0.000 1 0 no 0.000 0 0 1 14 TYR QD 28 no 80.0 75.7 18.350 24.233 5.883 4 3 yes 3.820 8 8 1 15 GLN QB 32 no 100.0 66.8 0.007 0.011 0.004 3 0 no 0.089 0 0 1 15 GLN QG 54 no 100.0 0.0 0.000 4.165 4.165 2 2 no 0.026 0 0 1 16 LEU QB 4 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.090 0 0 1 17 GLU QB 49 no 30.0 77.4 0.019 0.024 0.006 2 0 no 0.466 0 0 1 17 GLU QG 25 yes 100.0 81.9 2.890 3.527 0.637 4 1 yes 1.729 2 3 1 18 ASN QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 18 ASN QD 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 TYR QB 23 no 40.0 41.4 0.000 0.001 0.000 4 0 no 0.060 0 0 1 19 TYR QD 6 yes 90.0 67.6 7.414 10.961 3.547 8 2 yes 3.167 7 25 1 19 TYR QE 5 yes 90.0 73.5 15.846 21.560 5.715 8 2 yes 3.981 13 23 1 20 CYS QB 30 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.017 0 0 2 1 PHE QB 47 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.073 0 0 2 1 PHE QD 16 no 90.0 97.6 2.678 2.745 0.067 5 0 no 0.809 0 1 2 1 PHE QE 58 no 90.0 87.7 6.628 7.556 0.928 1 0 yes 3.047 1 1 2 3 ASN QB 7 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.032 0 0 2 4 GLN QB 46 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.177 0 0 2 5 HIS QB 31 no 90.0 76.4 0.078 0.102 0.024 3 0 no 0.394 0 0 2 6 LEU QB 35 no 50.0 3.7 0.001 0.025 0.024 3 1 no 0.196 0 0 2 7 CYS QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 8 GLY QA 22 no 10.0 0.0 0.000 0.140 0.140 4 0 no 0.350 0 0 2 9 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0 2 10 HIS QB 21 no 100.0 96.5 0.095 0.099 0.004 4 0 no 0.292 0 0 2 11 LEU QB 43 yes 100.0 77.1 0.229 0.297 0.068 2 0 no 0.308 0 0 2 13 GLU QB 20 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.123 0 0 2 15 LEU QB 1 no 80.0 0.0 0.000 0.208 0.208 12 0 no 0.363 0 0 2 16 TYR QB 2 no 100.0 0.0 0.000 5.827 5.827 10 2 no 0.129 0 0 2 16 TYR QD 15 no 90.0 57.4 1.386 2.415 1.028 5 0 yes 1.144 5 11 2 16 TYR QE 53 no 100.0 100.0 6.430 6.430 0.000 2 2 no 0.000 0 0 2 17 LEU QB 19 no 100.0 15.8 0.089 0.562 0.473 4 0 yes 0.792 0 10 2 19 CYS QB 42 yes 100.0 96.2 1.094 1.137 0.044 2 0 no 0.415 0 0 2 20 GLY QA 9 no 40.0 77.8 0.081 0.104 0.023 7 2 no 0.543 0 2 2 21 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 22 ARG QB 10 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.053 0 0 2 22 ARG QD 40 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.133 0 0 2 22 ARG QG 29 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.017 0 0 2 23 GLY QA 27 no 100.0 0.0 0.000 0.064 0.064 4 2 no 0.063 0 0 2 24 PHE QB 57 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0 2 24 PHE QD 36 yes 100.0 100.0 7.817 7.817 0.000 3 2 no 0.025 0 0 2 24 PHE QE 8 yes 100.0 99.3 29.573 29.795 0.223 7 2 no 0.690 0 4 2 25 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 2 26 TYR QB 3 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.043 0 0 2 26 TYR QD 56 yes 90.0 91.2 2.007 2.201 0.194 1 0 yes 1.393 1 1 2 26 TYR QE 55 yes 90.0 95.0 1.562 1.644 0.082 1 0 no 0.887 0 1 2 28 PRO QB 38 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.130 0 0 2 28 PRO QD 18 no 100.0 0.0 0.000 0.056 0.056 4 0 no 0.450 0 0 2 28 PRO QG 17 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.183 0 0 2 29 LYS QB 37 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.147 0 0 stop_ save_
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