NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
454270 | 2yul | 11158 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yul save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 93 _Stereo_assign_list.Swap_count 0 _Stereo_assign_list.Swap_percentage 0.0 _Stereo_assign_list.Deassign_count 0 _Stereo_assign_list.Deassign_percentage 0.0 _Stereo_assign_list.Model_count 20 _Stereo_assign_list.Total_e_low_states 0.049 _Stereo_assign_list.Total_e_high_states 426.549 _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 8 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 9 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 10 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 11 PRO QB 64 no 100.0 100.0 1.588 1.588 0.000 10 2 no 0.000 0 0 1 11 PRO QD 76 no 100.0 100.0 1.009 1.009 0.000 8 2 no 0.053 0 0 1 11 PRO QG 75 no 100.0 100.0 0.581 0.581 0.000 8 2 no 0.002 0 0 1 12 MET QB 55 no 100.0 99.9 0.680 0.680 0.001 11 2 no 0.080 0 0 1 12 MET QG 30 no 100.0 100.0 3.706 3.706 0.000 19 4 no 0.025 0 0 1 13 ASN QB 61 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.101 0 0 1 13 ASN QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 15 PHE QB 41 no 100.0 100.0 1.583 1.583 0.000 15 0 no 0.022 0 0 1 16 MET QG 50 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.021 0 0 1 17 VAL QG 2 no 100.0 100.0 42.392 42.392 0.000 62 21 no 0.024 0 0 1 18 TRP QB 24 no 100.0 100.0 1.322 1.322 0.000 21 5 no 0.001 0 0 1 20 LYS QB 56 no 100.0 100.0 1.841 1.841 0.000 11 3 no 0.000 0 0 1 20 LYS QG 28 no 100.0 100.0 0.673 0.673 0.000 19 3 no 0.000 0 0 1 21 ASP QB 53 no 100.0 100.0 3.000 3.000 0.000 12 4 no 0.000 0 0 1 22 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 22 GLU QG 63 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.116 0 0 1 23 ARG QB 22 no 100.0 100.0 1.605 1.606 0.000 23 10 no 0.033 0 0 1 23 ARG QD 48 no 100.0 0.0 0.000 0.000 0.000 14 12 no 0.041 0 0 1 23 ARG QG 36 no 100.0 100.0 1.236 1.236 0.000 18 9 no 0.025 0 0 1 24 LYS QG 60 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.121 0 0 1 25 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.022 0 0 1 25 ARG QG 32 no 100.0 100.0 2.339 2.340 0.000 19 8 no 0.029 0 0 1 26 LEU QB 38 no 100.0 100.0 4.348 4.348 0.000 17 7 no 0.001 0 0 1 26 LEU QD 3 no 100.0 100.0 49.351 49.351 0.000 52 21 no 0.027 0 0 1 28 GLN QE 54 no 100.0 100.0 4.163 4.163 0.000 12 7 no 0.002 0 0 1 28 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0 1 29 GLN QB 19 no 100.0 100.0 7.289 7.289 0.000 24 10 no 0.012 0 0 1 29 GLN QE 92 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 29 GLN QG 47 no 100.0 100.0 2.349 2.349 0.000 14 7 no 0.000 0 0 1 30 ASN QB 8 no 100.0 100.0 5.995 5.995 0.000 34 19 no 0.011 0 0 1 30 ASN QD 12 no 100.0 100.0 4.984 4.984 0.000 30 21 no 0.022 0 0 1 31 PRO QB 77 no 100.0 100.0 2.523 2.524 0.001 7 0 no 0.027 0 0 1 31 PRO QD 46 no 100.0 100.0 3.326 3.326 0.000 14 4 no 0.000 0 0 1 31 PRO QG 78 no 100.0 100.0 3.096 3.097 0.001 7 2 no 0.052 0 0 1 32 ASP QB 82 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.052 0 0 1 33 LEU QB 9 no 100.0 100.0 6.161 6.161 0.001 33 16 no 0.035 0 0 1 33 LEU QD 11 no 100.0 100.0 14.390 14.391 0.001 30 14 no 0.039 0 0 1 34 HIS QB 42 no 100.0 99.9 3.760 3.763 0.003 15 3 no 0.151 0 0 1 37 GLU QB 17 no 100.0 100.0 4.743 4.744 0.000 26 10 no 0.022 0 0 1 38 LEU QB 26 no 100.0 100.0 7.694 7.695 0.001 20 8 no 0.052 0 0 1 38 LEU QD 5 no 100.0 100.0 34.959 34.959 0.000 36 13 no 0.035 0 0 1 39 SER QB 15 no 100.0 99.8 5.409 5.419 0.010 26 6 no 0.167 0 0 1 40 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 41 MET QG 21 no 100.0 99.9 9.775 9.784 0.010 23 6 no 0.132 0 0 1 42 LEU QB 16 no 100.0 100.0 5.429 5.429 0.000 26 8 no 0.004 0 0 1 42 LEU QD 1 no 100.0 100.0 47.797 47.797 0.000 66 24 no 0.018 0 0 1 43 GLY QA 20 no 100.0 100.0 1.707 1.707 0.000 23 6 no 0.029 0 0 1 44 LYS QG 44 no 100.0 100.0 2.310 2.310 0.000 14 2 no 0.000 0 0 1 45 SER QB 29 no 100.0 100.0 1.163 1.163 0.000 19 4 no 0.011 0 0 1 46 TRP QB 10 no 100.0 100.0 4.563 4.564 0.001 32 7 no 0.053 0 0 1 47 LYS QG 67 no 100.0 99.9 0.600 0.601 0.001 9 1 no 0.059 0 0 1 49 LEU QD 4 no 100.0 100.0 14.257 14.257 0.000 46 11 no 0.012 0 0 1 51 LEU QB 45 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.081 0 0 1 51 LEU QD 18 no 100.0 100.0 0.608 0.608 0.000 24 7 no 0.005 0 0 1 53 GLU QB 23 no 100.0 100.0 2.984 2.984 0.000 22 4 no 0.005 0 0 1 53 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.003 0 0 1 54 LYS QE 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 54 LYS QG 25 no 100.0 100.0 3.919 3.919 0.000 20 5 no 0.001 0 0 1 55 ARG QD 40 no 100.0 100.0 4.664 4.664 0.000 16 9 no 0.008 0 0 1 55 ARG QG 58 no 100.0 100.0 1.336 1.336 0.000 11 5 no 0.015 0 0 1 56 PRO QB 66 no 100.0 100.0 1.450 1.450 0.000 9 0 no 0.000 0 0 1 56 PRO QD 27 no 100.0 100.0 3.355 3.355 0.000 19 3 no 0.010 0 0 1 56 PRO QG 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 57 PHE QB 13 no 100.0 100.0 2.474 2.475 0.001 29 9 no 0.045 0 0 1 58 VAL QG 7 no 100.0 100.0 37.732 37.735 0.003 35 8 no 0.074 0 0 1 59 GLU QB 83 no 100.0 100.0 3.172 3.172 0.000 4 0 no 0.000 0 0 1 59 GLU QG 35 no 100.0 100.0 1.832 1.832 0.000 18 8 no 0.015 0 0 1 60 GLU QB 33 no 100.0 100.0 4.096 4.096 0.000 18 5 no 0.000 0 0 1 60 GLU QG 14 no 100.0 100.0 2.509 2.509 0.000 27 10 no 0.019 0 0 1 62 GLU QB 74 no 100.0 100.0 0.534 0.534 0.000 8 2 no 0.007 0 0 1 62 GLU QG 73 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.056 0 0 1 63 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0 1 63 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.007 0 0 1 64 LEU QB 31 no 100.0 100.0 4.563 4.564 0.000 19 7 no 0.040 0 0 1 64 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.002 0 0 1 65 ARG QB 49 no 100.0 100.0 1.253 1.253 0.000 13 5 no 0.007 0 0 1 65 ARG QD 34 no 100.0 100.0 1.848 1.849 0.001 18 7 no 0.079 0 0 1 65 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.021 0 0 1 66 VAL QG 6 no 100.0 100.0 21.844 21.844 0.000 36 14 no 0.047 0 0 1 67 GLN QE 68 no 100.0 100.0 0.407 0.407 0.000 9 2 no 0.001 0 0 1 67 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 68 HIS QB 43 no 100.0 100.0 1.688 1.688 0.000 15 4 no 0.032 0 0 1 69 MET QG 51 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.021 0 0 1 70 GLN QE 69 no 100.0 100.0 1.160 1.160 0.000 8 0 no 0.000 0 0 1 70 GLN QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0 1 71 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 72 HIS QB 57 no 100.0 100.0 2.368 2.368 0.001 11 4 no 0.087 0 0 1 73 PRO QD 65 no 100.0 100.0 3.559 3.560 0.000 10 4 no 0.053 0 0 1 74 ASN QD 90 no 100.0 100.0 1.449 1.449 0.000 2 0 no 0.026 0 0 1 76 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
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