NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
586220 | 2ma3 | 19187 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ma3 save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 128 _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 0.372 _Stereo_assign_list.Total_e_high_states 106.361 _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 4 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0 1 8 LYS QB 108 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.059 0 0 1 9 ILE QG 107 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.092 0 0 1 10 ASP QB 126 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.089 0 0 1 12 ASP QB 106 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.109 0 0 1 13 LYS QB 125 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.089 0 0 1 13 LYS QG 124 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0 1 14 VAL QG 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 15 GLU QB 123 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.084 0 0 1 15 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 ARG QB 121 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.087 0 0 1 17 ARG QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 ARG QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 PRO QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 19 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 19 PRO QG 77 no 15.0 100.0 0.009 0.009 0.000 8 0 no 0.000 0 0 1 22 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0 1 22 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 23 ARG QD 84 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.084 0 0 1 23 ARG QG 68 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.084 0 0 1 24 ASP QB 49 no 95.0 98.2 0.341 0.348 0.006 14 4 no 0.092 0 0 1 25 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0 1 25 LYS QD 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.049 0 0 1 25 LYS QE 87 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0 1 25 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0 1 26 PHE QB 40 no 100.0 99.8 0.544 0.545 0.001 16 4 no 0.057 0 0 1 27 ARG QB 20 no 100.0 99.8 3.261 3.268 0.007 21 8 no 0.092 0 0 1 27 ARG QD 105 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.080 0 0 1 27 ARG QG 62 no 80.0 87.5 0.013 0.015 0.002 11 4 no 0.082 0 0 1 28 LEU QB 28 no 100.0 100.0 1.118 1.118 0.000 18 2 no 0.000 0 0 1 28 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 28 12 no 0.000 0 0 1 29 LEU QB 39 no 100.0 99.2 1.234 1.245 0.010 16 4 no 0.085 0 0 1 29 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.000 0 0 1 30 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0 1 31 GLU QB 66 no 100.0 99.5 0.413 0.415 0.002 10 2 no 0.078 0 0 1 31 GLU QG 38 no 75.0 95.3 0.150 0.157 0.007 16 4 no 0.088 0 0 1 32 LEU QB 26 no 100.0 100.0 0.990 0.990 0.000 19 6 no 0.000 0 0 1 32 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 36 18 no 0.000 0 0 1 33 ILE QG 14 no 100.0 97.7 0.471 0.482 0.011 25 12 no 0.090 0 0 1 34 LYS QB 61 no 95.0 99.2 0.193 0.195 0.002 11 4 no 0.065 0 0 1 34 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 34 LYS QE 80 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0 1 34 LYS QG 47 no 95.0 99.4 1.006 1.012 0.006 14 3 no 0.090 0 0 1 35 GLU QB 54 no 100.0 99.9 4.408 4.414 0.006 13 4 no 0.090 0 0 1 35 GLU QG 42 no 100.0 99.8 4.477 4.484 0.007 15 1 no 0.085 0 0 1 36 TYR QB 9 no 100.0 99.9 8.233 8.240 0.007 29 5 no 0.084 0 0 1 37 GLU QB 22 no 100.0 99.8 3.957 3.966 0.009 20 3 no 0.095 0 0 1 37 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 38 ASP QB 75 no 100.0 99.8 0.863 0.865 0.002 8 0 no 0.074 0 0 1 39 ASP QB 56 no 100.0 96.9 0.242 0.250 0.008 12 0 no 0.101 0 0 1 40 TYR QB 24 no 100.0 99.6 2.759 2.771 0.011 19 5 no 0.095 0 0 1 41 GLY QA 110 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.089 0 0 1 42 GLY QA 51 no 100.0 99.5 1.705 1.713 0.009 14 7 no 0.089 0 0 1 43 ARG QB 72 no 35.0 86.5 0.024 0.028 0.004 9 2 no 0.084 0 0 1 43 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 43 ARG QG 67 no 60.0 99.0 0.286 0.288 0.003 10 4 no 0.091 0 0 1 45 PRO QB 13 no 100.0 99.7 1.649 1.653 0.004 25 4 no 0.080 0 0 1 45 PRO QD 7 no 100.0 99.8 2.493 2.499 0.006 30 8 no 0.077 0 0 1 45 PRO QG 52 no 100.0 100.0 1.202 1.202 0.000 13 1 no 0.000 0 0 1 47 ASN QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 48 ILE QG 55 no 100.0 99.7 1.207 1.210 0.004 13 7 no 0.080 0 0 1 49 LEU QB 21 no 100.0 99.8 3.318 3.323 0.005 20 2 no 0.085 0 0 1 49 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 38 12 no 0.000 0 0 1 50 ILE QG 44 no 100.0 100.0 4.794 4.795 0.001 15 2 no 0.063 0 0 1 52 GLU QB 29 no 100.0 99.8 1.392 1.394 0.002 18 4 no 0.084 0 0 1 52 GLU QG 31 no 100.0 99.9 1.079 1.080 0.001 17 0 no 0.071 0 0 1 53 MET QB 11 no 100.0 99.7 2.664 2.671 0.008 27 7 no 0.089 0 0 1 53 MET QG 6 no 100.0 99.8 1.954 1.957 0.004 31 13 no 0.075 0 0 1 54 MET QB 59 no 100.0 99.9 3.480 3.483 0.003 12 2 no 0.077 0 0 1 54 MET QG 16 no 100.0 99.7 1.329 1.333 0.004 23 5 no 0.078 0 0 1 55 ASP QB 19 no 100.0 98.9 1.221 1.235 0.014 21 6 no 0.093 0 0 1 56 ARG QB 53 no 100.0 99.8 2.656 2.662 0.006 13 4 no 0.088 0 0 1 56 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0 1 56 ARG QG 83 no 0.0 0.0 0.000 0.004 0.004 8 4 no 0.086 0 0 1 57 TYR QB 46 no 100.0 100.0 0.006 0.006 0.000 15 5 no 0.083 0 0 1 58 ASN QB 91 no 100.0 98.4 0.334 0.340 0.005 7 0 no 0.083 0 0 1 59 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 50 32 no 0.000 0 0 1 60 SER QB 30 no 100.0 99.4 0.324 0.326 0.002 18 6 no 0.072 0 0 1 61 GLU QB 58 no 100.0 100.0 0.276 0.276 0.000 12 2 no 0.000 0 0 1 61 GLU QG 70 no 100.0 99.2 0.507 0.511 0.004 9 1 no 0.079 0 0 1 62 GLU QB 82 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.090 0 0 1 62 GLU QG 103 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.094 0 0 1 63 LYS QB 73 no 85.0 98.5 0.404 0.410 0.006 9 4 no 0.103 0 0 1 63 LYS QD 109 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0 1 63 LYS QE 85 no 100.0 0.0 0.000 0.005 0.005 8 6 no 0.103 0 0 1 63 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0 1 64 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 32 14 no 0.000 0 0 1 65 GLU QB 57 no 100.0 98.9 0.109 0.110 0.001 12 2 no 0.072 0 0 1 65 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 66 GLU QB 33 no 100.0 99.8 4.735 4.745 0.010 17 2 no 0.093 0 0 1 66 GLU QG 34 no 100.0 99.3 1.021 1.028 0.007 17 4 no 0.091 0 0 1 67 LEU QB 25 no 100.0 100.0 2.240 2.241 0.001 19 6 no 0.070 0 0 1 67 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 50 34 no 0.000 0 0 1 68 ILE QG 81 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.095 0 0 1 69 ARG QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 ARG QD 113 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.079 0 0 1 69 ARG QG 102 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.093 0 0 1 71 LEU QB 15 no 100.0 99.9 2.657 2.661 0.003 24 11 no 0.080 0 0 1 71 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0 1 72 LYS QB 50 no 100.0 100.0 0.650 0.650 0.000 14 7 no 0.000 0 0 1 72 LYS QD 78 no 100.0 99.8 2.589 2.593 0.004 8 1 no 0.076 0 0 1 72 LYS QE 60 no 100.0 0.0 0.000 0.005 0.005 12 4 no 0.080 0 0 1 72 LYS QG 45 no 100.0 100.0 0.115 0.115 0.000 15 5 no 0.000 0 0 1 73 ASP QB 43 no 90.0 97.4 0.426 0.438 0.012 15 2 no 0.088 0 0 1 74 LYS QB 32 no 100.0 99.9 2.587 2.589 0.002 17 2 no 0.061 0 0 1 74 LYS QD 35 no 95.0 97.7 0.427 0.437 0.010 16 3 no 0.096 0 0 1 74 LYS QE 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 74 LYS QG 79 no 100.0 99.9 4.845 4.848 0.003 8 2 no 0.071 0 0 1 75 GLY QA 90 no 100.0 100.0 0.443 0.443 0.000 7 0 no 0.000 0 0 1 77 ILE QG 17 no 100.0 99.4 0.753 0.758 0.005 23 12 no 0.084 0 0 1 78 PHE QB 89 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0 1 79 GLU QB 36 no 95.0 92.2 0.081 0.088 0.007 16 4 no 0.079 0 0 1 79 GLU QG 74 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.071 0 0 1 80 PRO QB 64 no 100.0 2.6 0.000 0.005 0.005 10 0 no 0.087 0 0 1 80 PRO QD 8 no 100.0 99.9 4.845 4.850 0.005 30 14 no 0.082 0 0 1 80 PRO QG 71 no 100.0 100.0 2.480 2.481 0.001 9 2 no 0.077 0 0 1 82 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 82 ARG QG 101 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.092 0 0 1 83 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 84 TYR QB 27 no 100.0 99.0 0.883 0.892 0.009 19 10 no 0.091 0 0 1 85 LEU QB 23 no 100.0 99.8 1.964 1.968 0.003 20 5 no 0.073 0 0 1 85 LEU QD 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 86 LYS QB 41 no 40.0 99.3 0.065 0.065 0.000 16 6 no 0.063 0 0 1 86 LYS QD 111 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.079 0 0 1 86 LYS QE 128 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0 1 86 LYS QG 65 no 100.0 99.8 2.146 2.149 0.003 10 1 no 0.087 0 0 1 87 ILE QG 18 no 100.0 99.3 0.942 0.949 0.007 22 4 no 0.077 0 0 1 88 VAL QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 stop_ save_
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