NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
629681 | 5y7l | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5y7l save_assign_stereo _Stereo_assign_list.Sf_category stereo_assignments _Stereo_assign_list.Triplet_count 100 _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 0.340 _Stereo_assign_list.Total_e_high_states 10.184 _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 1 GLN QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0 1 2 ASP QB 63 no 35.0 97.8 0.062 0.063 0.001 6 0 no 0.094 0 0 1 3 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 3 LEU QD 99 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.178 0 0 1 4 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 4 GLN QE 81 no 85.0 99.5 1.066 1.071 0.005 3 0 no 0.168 0 0 1 4 GLN QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 9 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0 1 9 ASN QD 46 no 95.0 100.0 0.026 0.026 0.000 8 4 no 0.000 0 0 1 10 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 12 VAL QG 4 no 90.0 97.5 0.565 0.580 0.015 16 0 no 0.174 0 0 1 13 LEU QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 14 SER QB 14 no 75.0 99.9 0.025 0.025 0.000 12 0 no 0.025 0 0 1 15 VAL QG 45 no 100.0 0.4 0.000 0.000 0.000 8 4 no 0.064 0 0 1 16 GLN QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 17 GLN QB 27 no 100.0 0.0 0.000 0.030 0.030 10 4 no 0.189 0 0 1 17 GLN QE 9 no 100.0 0.0 0.000 0.031 0.031 14 8 no 0.189 0 0 1 20 GLU QG 13 no 100.0 0.0 0.000 0.004 0.004 12 0 no 0.136 0 0 1 23 GLU QG 25 no 25.0 82.3 0.021 0.026 0.005 10 0 no 0.226 0 0 1 24 CYS QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 26 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 28 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 29 GLY QA 59 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.057 0 0 1 31 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 33 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0 1 34 GLY QA 41 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.084 0 0 1 36 SER QB 12 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 37 GLN QB 16 no 100.0 0.0 0.000 0.018 0.018 12 4 no 0.184 0 0 1 37 GLN QE 26 no 70.0 45.7 0.016 0.034 0.018 10 4 no 0.184 0 0 1 37 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 38 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 40 CYS QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 41 VAL QG 7 no 100.0 0.0 0.000 0.012 0.012 14 0 no 0.202 0 0 1 42 GLN QB 17 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.024 0 0 1 44 TYR QB 24 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.178 0 0 1 45 VAL QG 1 no 95.0 100.0 0.193 0.193 0.000 24 4 no 0.000 0 0 1 46 ASN QB 8 no 100.0 0.0 0.000 0.021 0.021 14 4 no 0.158 0 0 1 46 ASN QD 2 no 100.0 98.9 0.502 0.507 0.005 18 4 no 0.191 0 0 1 47 ASN QB 5 no 95.0 100.0 0.028 0.028 0.000 16 4 no 0.000 0 0 1 49 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 50 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 51 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.046 0 0 1 53 ARG QD 94 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.134 0 0 1 53 ARG QG 100 no 5.0 33.5 0.000 0.000 0.000 1 0 no 0.018 0 0 1 55 LEU QB 3 no 55.0 100.0 0.035 0.035 0.000 16 0 no 0.000 0 0 1 56 LEU QB 39 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.288 0 0 1 57 HIS QB 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.024 0 0 1 58 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 59 ASP QB 76 no 95.0 99.1 0.331 0.334 0.003 4 0 no 0.092 0 0 1 60 GLU QB 75 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.102 0 0 1 62 GLN QB 74 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.110 0 0 1 62 GLN QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 63 LEU QD 38 no 100.0 99.9 2.866 2.867 0.002 8 0 no 0.062 0 0 1 64 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 67 PRO QB 36 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.177 0 0 1 67 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 69 CYS QB 21 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.130 0 0 1 71 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0 1 72 ILE QG 73 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.065 0 0 1 74 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 75 CYS QB 55 no 40.0 92.7 0.012 0.013 0.001 6 0 no 0.111 0 0 1 76 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 76 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 77 ARG QB 53 no 70.0 60.9 0.029 0.047 0.018 6 0 no 0.225 0 0 1 78 GLU QG 70 no 15.0 42.8 0.003 0.008 0.004 4 0 no 0.175 0 0 1 79 ASN QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 82 ASN QB 35 no 0.0 0.0 0.000 0.005 0.005 8 0 no 0.163 0 0 1 83 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 83 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 86 VAL QG 34 no 100.0 100.0 0.070 0.070 0.000 8 0 no 0.000 0 0 1 87 MET QB 33 no 80.0 98.3 0.068 0.069 0.001 8 0 no 0.096 0 0 1 88 ASN QB 52 no 70.0 88.2 0.075 0.085 0.010 6 0 no 0.141 0 0 1 89 TRP QB 19 no 100.0 100.0 0.238 0.238 0.000 10 0 no 0.000 0 0 1 90 GLN QE 51 no 100.0 99.9 1.242 1.244 0.002 6 0 no 0.088 0 0 1 91 GLN QB 18 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.126 0 0 1 92 TYR QB 11 no 50.0 98.3 0.049 0.050 0.001 12 0 no 0.072 0 0 1 93 TRP QB 6 no 85.0 19.2 0.001 0.005 0.004 14 0 no 0.117 0 0 1 95 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 99 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 100 GLN QE 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 101 PRO QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 101 PRO QG 85 no 100.0 99.8 1.717 1.719 0.003 2 0 no 0.091 0 0 1 102 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 104 CYS QB 10 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0 1 105 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0 1 106 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 107 ASN QB 49 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.142 0 0 1 108 GLN QB 30 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.154 0 0 1 109 HIS QB 29 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.111 0 0 1 110 GLN QB 67 no 15.0 3.8 0.000 0.009 0.009 4 0 no 0.118 0 0 1 111 ARG QB 84 no 100.0 100.0 0.034 0.034 0.000 2 0 no 0.000 0 0 1 111 ARG QD 83 no 80.0 97.4 0.523 0.537 0.014 2 0 no 0.236 0 0 1 112 PRO QB 48 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.102 0 0 1 113 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0 1 114 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0 1 116 LEU QB 44 no 50.0 61.9 0.038 0.062 0.023 8 4 no 0.216 0 0 1 116 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0 1 117 LEU QD 66 no 100.0 100.0 0.011 0.011 0.000 4 0 no 0.124 0 0 1 118 HIS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 1 122 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0 stop_ save_
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