Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
441526 | 2kay RC | 16034 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kay
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 150
_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 31
_Stereo_assign_list.Total_e_low_states 0.046
_Stereo_assign_list.Total_e_high_states 0.046
_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 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 4 PRO QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.011 0 0
1 6 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 6 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.032 0 0
1 9 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.026 0 0
1 12 MET QG 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.037 0 0
1 13 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.022 0 0
1 16 PHE QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 HIS QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QG 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 SER QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 22 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ARG QD 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ARG QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 23 GLU QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 27 LEU QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
1 29 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.044 0 0
1 33 GLU QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 35 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 35 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 36 GLU QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLU QG 26 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.135 0 0
1 37 LEU QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QD 4 no 100.0 0.0 0.000 0.001 0.001 16 0 no 0.049 0 0
1 40 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LYS QG 18 no 96.8 0.0 0.000 0.001 0.001 12 4 no 0.135 0 0
1 42 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.039 0 0
1 44 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.047 0 0
1 44 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.055 0 0
1 47 MET QG 32 no 0.0 0.0 0.000 0.005 0.005 8 0 no 0.161 0 0
1 49 GLU QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 53 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 ASP QB 52 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.108 0 0
1 55 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 58 SER QB 94 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.085 0 0
1 59 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.025 0 0
1 60 ASP QB 31 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.056 0 0
1 61 LYS QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 65 GLN QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 65 GLN QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ILE QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 69 PHE QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLU QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 TYR QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 75 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 76 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 MET QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 MET QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LEU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.017 0 0
1 80 CYS QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 81 MET QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 MET QG 12 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.084 0 0
1 83 TYR QB 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 84 ASN QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ASP QB 49 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.072 0 0
1 86 PHE QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 87 PHE QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.035 0 0
1 88 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.015 0 0
1 89 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 90 ASP QB 84 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.062 0 0
1 91 ASN QB 83 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.080 0 0
1 91 ASN QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.075 0 0
1 92 LYS QB 82 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.188 0 0
2 4 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 4 PRO QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 5 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.037 0 0
2 6 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
2 6 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.039 0 0
2 9 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.030 0 0
2 12 MET QG 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.011 0 0
2 13 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.024 0 0
2 16 PHE QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 17 HIS QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 18 LYS QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 20 SER QB 124 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.062 0 0
2 22 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 22 ARG QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 22 ARG QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
2 23 GLU QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 27 LEU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 27 LEU QD 47 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
2 29 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.014 0 0
2 33 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 34 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
2 35 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
2 35 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
2 36 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 36 GLU QG 24 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.095 0 0
2 37 LEU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 37 LEU QD 3 no 0.0 0.0 0.000 0.001 0.001 16 0 no 0.068 0 0
2 40 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 40 LYS QG 16 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.095 0 0
2 42 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.045 0 0
2 44 LEU QB 34 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.046 0 0
2 44 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.029 0 0
2 47 MET QG 29 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.151 0 0
2 49 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 52 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
2 53 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 54 ASP QB 44 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.083 0 0
2 55 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 55 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
2 58 SER QB 73 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.103 0 0
2 59 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 59 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
2 60 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
2 61 LYS QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
2 65 GLN QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
2 65 GLN QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
2 66 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
2 67 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 68 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
2 69 PHE QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 71 GLU QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 72 TYR QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 73 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 74 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.047 0 0
2 75 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 76 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 78 MET QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 78 MET QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 79 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 79 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.013 0 0
2 80 CYS QB 42 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
2 81 MET QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 81 MET QG 9 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.064 0 0
2 83 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 84 ASN QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 85 ASP QB 41 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.079 0 0
2 86 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
2 87 PHE QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
2 88 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.066 0 0
2 88 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.015 0 0
2 89 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
2 90 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
2 91 ASN QB 62 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.088 0 0
2 91 ASN QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
2 92 LYS QB 61 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.154 0 0
stop_
save_