NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
432255 | 2jrz | 15348 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jrz save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 44 _Stereo_assign_list.Swap_count 10 _Stereo_assign_list.Swap_percentage 22.7 _Stereo_assign_list.Deassign_count 6 _Stereo_assign_list.Deassign_percentage 13.6 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 160.001 _Stereo_assign_list.Total_e_high_states 423.117 _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 5 LEU QD 2 no 75.0 97.3 0.429 0.441 0.012 13 0 no 0.174 0 0 1 11 VAL QG 9 no 50.0 99.2 0.049 0.050 0.000 5 0 no 0.073 0 0 1 12 LYS QB 44 no 90.0 100.0 1.353 1.353 0.000 1 0 no 0.026 0 0 1 13 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0 1 15 TYR QD 37 no 100.0 100.0 5.488 5.489 0.001 2 2 no 0.070 0 0 1 15 TYR QE 36 no 100.0 99.9 3.679 3.681 0.002 2 2 no 0.108 0 0 1 22 PHE QD 35 no 95.0 93.3 17.957 19.255 1.298 2 2 yes 1.767 2 2 1 22 PHE QE 34 no 95.0 93.2 21.529 23.112 1.583 2 2 yes 2.335 2 2 1 30 LEU QD 3 no 100.0 99.9 3.998 4.002 0.004 8 0 no 0.110 0 0 1 33 PRO QB 43 no 100.0 99.7 0.962 0.964 0.002 1 0 no 0.108 0 0 1 34 ASN QB 22 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.143 0 0 1 35 VAL QG 13 no 100.0 100.0 0.205 0.205 0.000 4 0 no 0.001 0 0 1 36 GLU QB 21 no 0.0 0.0 0.000 0.015 0.015 2 0 no 0.177 0 0 1 42 LEU QB 20 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.178 0 0 1 43 TYR QD 33 yes 100.0 99.9 3.679 3.681 0.002 2 2 no 0.108 0 0 1 43 TYR QE 32 yes 100.0 100.0 5.488 5.489 0.001 2 2 no 0.070 0 0 1 45 LEU QB 19 no 100.0 100.0 0.018 0.018 0.000 2 0 no 0.000 0 0 1 49 VAL QG 1 no 100.0 100.0 3.194 3.195 0.000 16 0 no 0.055 0 0 1 52 GLU QB 12 no 90.0 96.9 0.316 0.326 0.010 4 0 no 0.171 0 0 1 52 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0 1 55 TYR QD 31 yes 100.0 100.0 9.445 9.445 0.000 2 2 no 0.000 0 0 1 55 TYR QE 30 yes 100.0 100.0 14.779 14.780 0.001 2 2 no 0.000 0 0 1 67 VAL QG 11 no 55.0 99.2 0.026 0.026 0.000 4 0 no 0.056 0 0 1 71 LEU QD 41 no 90.0 100.0 0.117 0.117 0.000 1 0 no 0.000 0 0 1 73 TYR QB 40 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.036 0 0 1 80 GLY QA 14 no 100.0 100.0 0.167 0.167 0.000 3 0 no 0.000 0 0 1 82 LEU QB 8 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.065 0 0 1 82 LEU QD 39 no 65.0 99.8 1.686 1.689 0.003 1 0 no 0.216 0 0 1 83 LEU QD 18 no 35.0 100.0 0.065 0.065 0.000 2 0 no 0.000 0 0 1 86 HIS QB 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.065 0 0 1 87 TYR QB 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0 1 87 TYR QD 29 yes 100.0 100.0 31.085 31.087 0.001 2 2 no 0.000 0 0 1 87 TYR QE 28 yes 100.0 100.0 19.105 19.105 0.000 2 2 no 0.000 0 0 1 92 TYR QD 7 yes 100.0 37.0 20.760 56.130 35.370 6 6 yes 2.969 2 2 1 92 TYR QE 6 yes 100.0 37.5 24.125 64.410 40.284 6 6 yes 2.093 2 2 1 94 TYR QD 5 no 60.0 25.9 11.982 46.271 34.289 7 4 yes 4.130 43 46 1 94 TYR QE 4 no 60.0 23.6 10.837 45.920 35.083 7 4 yes 3.857 34 35 1 95 GLU QB 15 no 95.0 99.3 0.281 0.283 0.002 2 0 no 0.103 0 0 1 95 GLU QG 38 no 45.0 99.6 0.324 0.325 0.001 1 0 no 0.108 0 0 1 97 TYR QD 27 yes 100.0 88.0 19.445 22.090 2.645 2 2 no 0.000 0 0 1 97 TYR QE 26 yes 100.0 74.9 24.245 32.386 8.141 2 2 no 0.065 0 0 1 106 ASN QD 10 no 40.0 99.2 0.174 0.175 0.001 4 0 no 0.092 0 0 1 110 PHE QD 25 no 90.0 88.8 3.193 3.597 0.404 2 2 no 0.000 0 0 1 110 PHE QE 24 no 90.0 77.8 2.929 3.763 0.834 2 2 no 0.000 0 0 stop_ save_
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