NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
574013 | 2m5t | 19079 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m5t save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 99 _Stereo_assign_list.Swap_count 2 _Stereo_assign_list.Swap_percentage 2.0 _Stereo_assign_list.Deassign_count 6 _Stereo_assign_list.Deassign_percentage 6.1 _Stereo_assign_list.Model_count 15 _Stereo_assign_list.Total_e_low_states 6.005 _Stereo_assign_list.Total_e_high_states 84.484 _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 7 VAL QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 8 HIS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0 1 11 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0 1 13 ILE QG 6 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.163 0 0 1 14 TYR QD 99 no 80.0 96.1 0.626 0.651 0.025 1 0 no 0.616 0 1 1 14 TYR QE 98 no 93.3 97.8 12.655 12.944 0.289 1 0 yes 2.083 1 1 1 15 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0 1 23 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 24 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0 1 25 GLN QG 84 no 100.0 75.5 0.611 0.810 0.199 2 0 no 0.960 0 4 1 29 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0 1 31 LEU QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 34 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0 1 35 LEU QD 46 no 66.7 53.2 0.109 0.204 0.096 3 0 no 0.861 0 4 1 36 GLN QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0 1 38 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0 1 41 ASP QB 97 no 93.3 86.5 0.074 0.086 0.012 1 0 no 0.430 0 0 1 42 GLN QG 24 no 100.0 0.0 0.000 0.037 0.037 4 0 no 0.195 0 0 1 45 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 ASP QB 77 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0 1 47 ASN QB 45 no 100.0 90.5 0.110 0.122 0.012 3 0 no 0.342 0 0 1 48 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 49 PRO QB 40 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.086 0 0 1 49 PRO QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0 1 50 ASP QB 74 no 66.7 76.6 0.471 0.615 0.144 2 0 yes 1.113 5 8 1 53 CYS QB 39 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.086 0 0 1 55 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 56 GLY QA 4 no 100.0 0.0 0.000 0.021 0.021 8 4 no 0.233 0 0 1 57 CYS QB 23 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0 1 58 TYR QB 38 no 100.0 0.0 0.000 0.004 0.004 4 4 no 0.110 0 0 1 58 TYR QD 96 no 86.7 85.1 11.079 13.012 1.933 1 0 yes 3.845 2 2 1 59 TYR QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 61 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 62 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 64 ASP QB 68 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.053 0 0 1 65 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 65 ARG QD 36 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 66 TYR QD 44 no 100.0 100.0 5.996 5.996 0.000 3 0 no 0.000 0 0 1 66 TYR QE 43 no 100.0 100.0 12.697 12.697 0.000 3 0 no 0.019 0 0 1 69 VAL QG 1 no 100.0 0.0 0.000 0.014 0.014 12 4 no 0.110 0 0 1 70 GLU QB 21 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.054 0 0 1 70 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 71 CYS QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0 1 72 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0 1 74 HIS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0 1 76 TRP QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 78 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 VAL QG 10 no 100.0 96.3 1.185 1.230 0.045 5 2 no 0.540 0 1 1 81 GLU QB 42 no 93.3 66.0 0.092 0.140 0.047 3 0 yes 1.109 1 3 1 87 LYS QB 19 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.216 0 0 1 87 LYS QG 9 yes 86.7 51.4 0.113 0.219 0.107 5 0 no 0.934 0 2 1 89 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 90 GLN QB 7 no 93.3 96.0 0.612 0.638 0.025 6 6 no 0.540 0 1 1 90 GLN QG 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 91 TYR QB 95 no 100.0 96.5 0.418 0.433 0.015 1 0 no 0.336 0 0 1 91 TYR QE 61 no 100.0 100.0 17.926 17.927 0.000 2 0 no 0.050 0 0 1 92 ASN QB 17 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.103 0 0 1 93 LEU QB 8 no 100.0 98.0 3.422 3.490 0.069 5 0 no 0.423 0 0 1 93 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 94 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 94 LEU QD 5 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.086 0 0 1 95 ILE QG 94 no 100.0 100.0 2.821 2.822 0.001 1 0 no 0.095 0 0 1 96 GLY QA 93 no 46.7 100.0 0.011 0.011 0.000 1 0 no 0.000 0 0 1 97 GLU QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0 1 97 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 98 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 99 PRO QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0 1 101 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0 1 106 GLY QA 57 no 100.0 99.9 2.387 2.390 0.003 2 0 no 0.131 0 0 1 107 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 108 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0 1 108 LYS QD 33 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 109 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 109 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 110 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 110 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 111 CYS QB 29 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.086 0 0 1 112 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 112 ARG QD 3 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0 1 112 ARG QG 53 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.091 0 0 1 113 HIS QB 27 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.086 0 0 1 115 VAL QG 2 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.059 0 0 1 116 ILE QG 52 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.092 0 0 1 117 GLY QA 14 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.095 0 0 1 118 ILE QG 12 no 100.0 99.9 1.155 1.156 0.001 5 4 no 0.054 0 0 1 119 ILE QG 13 yes 100.0 22.2 0.702 3.166 2.463 4 0 yes 1.418 15 30 1 122 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0 1 126 HIS QB 50 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.168 0 0 1 127 VAL QG 11 no 93.3 83.3 1.246 1.496 0.250 5 4 yes 1.934 1 1 1 129 PHE QB 41 no 93.3 98.2 1.662 1.693 0.031 3 0 no 0.672 0 1 1 131 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 132 LEU QD 26 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.054 0 0 1 133 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 134 PRO QD 92 no 53.3 74.6 0.216 0.289 0.074 1 0 no 0.388 0 0 1 136 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 137 ILE QG 91 no 93.3 62.4 0.083 0.133 0.050 1 0 no 0.866 0 1 stop_ save_
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