![]() |
NMR Restraints Grid |
![]() |
Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
![]() |
451544 |
2rov ![]() ![]() |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rov save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 148 _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 0.167 _Stereo_assign_list.Total_e_high_states 73.027 _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 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 2 ARG QG 53 no 0.0 0.0 0.000 0.000 0.000 10 2 no 0.055 0 0 1 3 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 3 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 38 22 no 0.000 0 0 1 4 GLU QB 57 no 100.0 99.9 1.509 1.509 0.001 10 4 no 0.055 0 0 1 5 GLY QA 78 no 100.0 99.9 0.719 0.720 0.001 7 0 no 0.047 0 0 1 7 LEU QB 117 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.059 0 0 1 7 LEU QD 2 no 100.0 98.4 3.810 3.874 0.063 36 10 no 0.204 0 0 1 8 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.033 0 0 1 9 LEU QB 23 no 100.0 100.0 2.131 2.131 0.000 16 10 no 0.035 0 0 1 9 LEU QD 94 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 10 PRO QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0 1 10 PRO QD 123 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 10 PRO QG 93 no 100.0 100.0 0.335 0.335 0.000 6 2 no 0.033 0 0 1 11 VAL QG 43 no 100.0 0.0 0.000 0.002 0.002 12 6 no 0.102 0 0 1 12 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0 1 13 ASN QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0 1 13 ASN QD 15 no 100.0 100.0 1.029 1.029 0.000 19 8 no 0.009 0 0 1 14 ASN QD 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0 1 16 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 16 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0 1 17 LYS QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 GLY QA 60 no 100.0 100.0 0.579 0.579 0.000 9 4 no 0.012 0 0 1 20 TRP QB 18 no 100.0 99.8 1.291 1.294 0.003 17 4 no 0.089 0 0 1 21 VAL QG 6 no 100.0 99.9 4.380 4.386 0.006 24 4 no 0.207 0 0 1 22 LYS QB 112 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.091 0 0 1 23 LYS QB 145 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.058 0 0 1 24 TYR QB 34 no 100.0 100.0 0.609 0.609 0.000 13 0 no 0.028 0 0 1 25 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0 1 26 ILE QG 30 no 100.0 100.0 2.476 2.476 0.001 14 2 no 0.034 0 0 1 27 VAL QG 5 no 100.0 99.9 0.111 0.111 0.000 24 2 no 0.050 0 0 1 28 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.004 0 0 1 30 LYS QG 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 LYS QE 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 31 LYS QG 122 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 32 ILE QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 33 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 33 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0 1 34 PHE QB 88 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.050 0 0 1 35 TYR QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0 1 36 ASP QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 37 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.016 0 0 1 38 GLU QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 39 GLN QE 46 no 100.0 100.0 1.351 1.351 0.000 11 2 no 0.002 0 0 1 39 GLN QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0 1 40 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 41 LYS QB 39 no 100.0 100.0 3.628 3.628 0.000 12 2 no 0.009 0 0 1 41 LYS QE 92 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 42 GLU QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0 1 43 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0 1 43 GLN QE 86 no 15.0 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0 1 43 GLN QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0 1 44 SER QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0 1 45 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.018 0 0 1 45 ASN QD 126 no 100.0 100.0 1.172 1.172 0.000 3 0 no 0.005 0 0 1 46 PRO QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 46 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.018 0 0 1 46 PRO QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 47 TYR QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 48 MET QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 48 MET QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 49 VAL QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 50 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 50 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 51 ASP QB 29 no 100.0 100.0 0.900 0.900 0.000 14 2 no 0.003 0 0 1 52 ILE QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 53 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 54 LYS QB 50 no 100.0 100.0 2.470 2.470 0.000 10 0 no 0.014 0 0 1 54 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 55 LEU QB 35 no 100.0 100.0 0.246 0.246 0.000 13 3 no 0.000 0 0 1 55 LEU QD 7 no 100.0 100.0 0.245 0.245 0.000 24 6 no 0.014 0 0 1 56 PHE QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 57 HIS QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 58 VAL QG 42 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.116 0 0 1 59 ARG QB 148 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 59 ARG QD 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0 1 59 ARG QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 60 PRO QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 60 PRO QD 38 no 100.0 99.9 0.046 0.046 0.000 13 6 no 0.015 0 0 1 61 VAL QG 3 no 100.0 100.0 1.083 1.083 0.000 32 9 no 0.000 0 0 1 63 GLN QE 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 65 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.002 0 0 1 66 VAL QG 10 no 30.0 83.5 0.010 0.012 0.002 21 2 no 0.087 0 0 1 68 ARG QB 125 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0 1 73 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 73 GLU QG 25 no 100.0 100.0 1.042 1.042 0.000 15 0 no 0.006 0 0 1 74 ILE QG 17 no 100.0 100.0 0.878 0.878 0.000 17 1 no 0.013 0 0 1 75 PRO QB 102 no 100.0 100.0 2.125 2.125 0.000 4 0 no 0.003 0 0 1 75 PRO QD 20 no 100.0 100.0 0.881 0.881 0.000 16 1 no 0.013 0 0 1 76 ARG QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 76 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.006 0 0 1 76 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 77 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 78 PHE QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 79 GLN QB 116 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0 1 79 GLN QE 77 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0 1 79 GLN QG 48 no 100.0 100.0 0.829 0.829 0.000 11 3 no 0.000 0 0 1 80 ILE QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 81 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 84 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.017 0 0 1 84 ASN QD 9 no 100.0 100.0 0.519 0.519 0.000 21 0 no 0.024 0 0 1 85 GLU QB 40 no 100.0 100.0 3.161 3.161 0.000 12 3 no 0.005 0 0 1 86 GLY QA 124 no 100.0 99.8 0.458 0.459 0.001 3 0 no 0.042 0 0 1 87 ILE QG 63 no 100.0 100.0 3.554 3.554 0.000 8 0 no 0.016 0 0 1 88 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0 1 89 SER QB 47 no 100.0 100.0 0.508 0.508 0.000 11 3 no 0.000 0 0 1 91 LYS QB 41 no 100.0 100.0 4.466 4.466 0.000 12 4 no 0.028 0 0 1 92 ASN QB 33 no 100.0 100.0 0.221 0.222 0.000 13 0 no 0.020 0 0 1 92 ASN QD 12 no 100.0 100.0 1.207 1.207 0.000 20 7 no 0.008 0 0 1 93 LEU QB 14 no 100.0 100.0 0.215 0.215 0.000 19 4 no 0.000 0 0 1 93 LEU QD 55 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.091 0 0 1 94 LEU QB 74 no 100.0 100.0 1.350 1.350 0.000 8 4 no 0.008 0 0 1 94 LEU QD 16 no 75.0 100.0 0.015 0.015 0.000 18 7 no 0.000 0 0 1 95 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 95 LEU QD 11 no 100.0 0.0 0.000 0.031 0.031 20 6 no 0.198 0 0 1 96 LEU QB 121 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 96 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0 1 98 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 98 ASN QD 59 no 100.0 100.0 0.458 0.458 0.000 9 2 no 0.010 0 0 1 99 SER QB 73 no 100.0 100.0 0.399 0.399 0.000 8 3 no 0.000 0 0 1 101 GLU QB 69 no 100.0 100.0 3.079 3.079 0.000 8 1 no 0.018 0 0 1 101 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 102 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0 1 102 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0 1 103 GLN QB 19 no 100.0 100.0 1.221 1.221 0.000 16 0 no 0.005 0 0 1 103 GLN QE 120 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 103 GLN QG 45 no 100.0 100.0 2.369 2.369 0.000 11 0 no 0.008 0 0 1 104 GLN QB 62 no 100.0 100.0 1.096 1.096 0.000 8 0 no 0.009 0 0 1 104 GLN QE 49 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.019 0 0 1 104 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0 1 105 LYS QE 119 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 105 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 107 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.000 0 0 1 108 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 109 ARG QB 36 no 100.0 99.8 2.116 2.120 0.004 13 4 no 0.108 0 0 1 109 ARG QG 26 no 100.0 100.0 1.974 1.974 0.000 15 6 no 0.012 0 0 1 110 LEU QB 37 no 100.0 100.0 1.769 1.769 0.000 13 6 no 0.009 0 0 1 110 LEU QD 4 no 100.0 92.8 0.511 0.550 0.039 25 6 no 0.235 0 0 1 111 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0 1 112 LYS QB 44 no 100.0 100.0 2.420 2.420 0.000 11 0 no 0.002 0 0 1 112 LYS QG 31 no 100.0 100.0 3.317 3.317 0.000 14 4 no 0.000 0 0 1 113 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 113 LYS QE 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 114 ILE QG 95 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 115 PRO QB 128 no 100.0 100.0 0.564 0.564 0.000 2 0 no 0.013 0 0 1 115 PRO QD 13 no 20.0 100.0 0.006 0.006 0.000 19 3 no 0.000 0 0 1 115 PRO QG 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0 1 117 LYS QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 stop_ save_
Contact the webmaster for help, if required. Tuesday, July 2, 2024 10:19:42 AM GMT (wattos1)