NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
550018 | 2lqq | 18325 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lqq save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 60 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 11 _Stereo_assign_list.Deassign_percentage 18.3 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 38.467 _Stereo_assign_list.Total_e_high_states 149.334 _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 6 LEU QB 40 no 100.0 0.0 0.000 0.029 0.029 6 4 no 0.432 0 0 1 6 LEU QD 13 no 100.0 0.0 0.000 0.081 0.081 12 6 no 0.926 0 1 1 8 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.082 0 0 1 13 TRP QB 58 no 100.0 0.0 0.000 0.030 0.030 2 0 no 0.674 0 1 1 14 CYS QB 57 no 0.0 0.0 0.000 0.397 0.397 2 0 yes 1.422 4 7 1 16 TYR QB 56 no 100.0 0.0 0.000 0.043 0.043 2 0 no 0.492 0 0 1 17 CYS QB 48 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.256 0 0 1 18 LEU QD 20 no 0.0 0.0 0.000 7.838 7.838 10 2 yes 2.704 22 24 1 20 LEU QB 47 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.201 0 0 1 20 LEU QD 12 no 100.0 0.0 0.000 0.020 0.020 12 6 no 0.148 0 0 1 21 LYS QD 55 no 100.0 0.0 0.000 0.106 0.106 2 0 no 0.709 0 4 1 21 LYS QG 10 no 65.0 3.8 0.730 19.039 18.309 13 2 yes 3.652 91 125 1 24 LEU QB 8 no 100.0 100.0 2.137 2.137 0.000 14 2 no 0.033 0 0 1 24 LEU QD 1 no 100.0 100.0 10.892 10.894 0.003 38 8 no 0.161 0 0 1 27 ASN QB 9 no 100.0 99.5 4.164 4.187 0.023 13 2 no 0.480 0 0 1 27 ASN QD 19 no 100.0 90.7 4.815 5.309 0.494 10 0 yes 1.445 4 8 1 28 ARG QB 36 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.072 0 0 1 29 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.045 0 0 1 33 GLU QB 18 no 100.0 83.5 0.473 0.567 0.093 10 0 yes 1.117 1 1 1 34 VAL QG 3 no 100.0 98.0 34.909 35.632 0.723 28 4 yes 2.183 3 4 1 35 ASP QB 35 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.259 0 0 1 36 ILE QG 22 no 100.0 84.2 4.653 5.527 0.874 9 1 yes 1.384 8 16 1 37 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 ASN QB 7 no 85.0 38.9 1.694 4.360 2.666 15 3 yes 2.379 17 21 1 39 ASN QD 5 no 100.0 96.2 2.220 2.308 0.087 16 4 no 0.381 0 0 1 44 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 44 GLU QG 46 no 100.0 0.0 0.000 0.193 0.193 4 0 no 0.566 0 7 1 45 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 46 VAL QG 27 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.115 0 0 1 49 VAL QG 17 no 0.0 0.0 0.000 0.152 0.152 10 0 no 0.817 0 6 1 50 ASN QB 45 no 5.0 0.0 0.000 0.012 0.012 4 0 no 0.475 0 0 1 50 ASN QD 33 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.123 0 0 1 52 GLY QA 60 no 100.0 95.2 0.561 0.589 0.028 1 0 no 0.433 0 0 1 53 ASN QB 44 no 100.0 0.0 0.000 0.810 0.810 4 0 yes 2.085 5 8 1 56 VAL QG 26 no 15.0 0.0 0.000 0.435 0.435 8 0 no 0.732 0 8 1 57 PRO QB 15 no 100.0 67.2 7.143 10.628 3.485 11 0 yes 2.183 16 50 1 57 PRO QD 52 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.088 0 0 1 57 PRO QG 25 no 100.0 99.8 1.697 1.700 0.003 8 0 no 0.151 0 0 1 59 VAL QG 16 no 90.0 0.0 0.000 0.120 0.120 10 0 no 0.464 0 0 1 60 LYS QB 6 no 100.0 98.2 1.316 1.340 0.025 15 2 no 0.237 0 0 1 60 LYS QE 38 no 0.0 0.0 0.000 0.046 0.046 6 2 no 0.605 0 1 1 61 PHE QB 14 no 100.0 97.7 1.953 1.998 0.045 11 0 no 0.641 0 1 1 65 SER QB 43 no 100.0 0.0 0.000 0.062 0.062 4 0 no 0.463 0 0 1 67 LEU QD 24 no 0.0 0.0 0.000 0.023 0.023 8 0 no 0.518 0 1 1 70 PRO QB 37 no 100.0 0.0 0.000 0.150 0.150 6 2 no 0.602 0 4 1 70 PRO QG 11 no 100.0 99.1 2.060 2.078 0.018 12 4 no 0.346 0 0 1 71 SER QB 32 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.279 0 0 1 74 GLU QB 21 no 100.0 91.4 2.050 2.241 0.192 9 0 no 0.885 0 4 1 74 GLU QG 51 no 100.0 0.0 0.000 0.057 0.057 2 0 no 0.885 0 2 1 75 VAL QG 2 no 100.0 100.0 21.212 21.222 0.009 36 12 no 0.356 0 0 1 76 LYS QB 23 no 100.0 0.0 0.000 0.051 0.051 8 0 no 0.563 0 2 1 76 LYS QG 28 no 100.0 0.0 0.000 0.029 0.029 8 2 no 0.530 0 1 1 78 LYS QD 42 no 100.0 0.0 0.000 0.114 0.114 4 0 no 0.678 0 3 1 79 LEU QB 31 no 100.0 0.0 0.000 0.027 0.027 6 0 no 0.264 0 0 1 79 LEU QD 30 no 95.0 0.0 0.000 0.013 0.013 6 0 no 0.134 0 0 1 80 VAL QG 4 no 100.0 94.4 6.190 6.556 0.366 19 2 yes 1.360 3 7 1 81 LYS QG 29 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.273 0 0 1 82 ILE QG 41 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.259 0 0 1 85 LEU QB 50 no 100.0 0.0 0.000 0.050 0.050 2 0 no 0.703 0 2 1 85 LEU QD 49 no 100.0 0.0 0.000 0.057 0.057 2 0 no 0.689 0 2 stop_ save_
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