Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
533626 | 2ky4 RC | 16934 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ky4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 173
_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 14
_Stereo_assign_list.Total_e_low_states 0.408
_Stereo_assign_list.Total_e_high_states 104.407
_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 LYS QB 112 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0
1 2 LYS QE 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 LYS QG 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 VAL QG 41 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.163 0 0
1 4 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 5 LYS QB 45 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.127 0 0
1 5 LYS QG 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 6 ARG QD 25 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.106 0 0
1 6 ARG QG 44 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.135 0 0
1 7 VAL QG 15 no 100.0 99.7 3.052 3.060 0.008 25 2 no 0.170 0 0
1 9 GLY QA 173 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 10 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 11 LYS QB 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ASP QB 110 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.289 0 0
1 13 LYS QG 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 17 LYS QG 40 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.240 0 0
1 19 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 LEU QD 2 no 100.0 99.6 3.150 3.163 0.013 51 16 no 0.243 0 0
1 20 ILE QG 118 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 25 ARG QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 26 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 GLN QE 164 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.136 0 0
1 30 ARG QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ARG QD 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 30 ARG QG 66 no 100.0 0.0 0.000 0.026 0.026 6 0 no 0.344 0 0
1 31 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 32 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 PRO QD 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 36 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 GLN QE 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLN QG 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 39 ASN QD 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 PHE QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 TRP QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLU QG 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 SER QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QD 21 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.018 0 0
1 47 LYS QG 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 48 LEU QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QD 6 no 100.0 99.9 4.943 4.950 0.007 40 12 no 0.225 0 0
1 49 GLY QA 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 50 ASN QD 63 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.179 0 0
1 52 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 GLU QG 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 53 ILE QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 VAL QG 9 no 100.0 100.0 7.593 7.595 0.001 38 10 no 0.135 0 0
1 56 LYS QD 29 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.016 0 0
1 56 LYS QE 76 no 100.0 0.0 0.000 0.023 0.023 6 4 no 0.269 0 0
1 56 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLU QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 PHE QB 123 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 59 ILE QG 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 60 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LEU QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QD 10 no 100.0 100.0 3.167 3.167 0.000 37 0 no 0.019 0 0
1 63 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.044 0 0
1 64 TYR QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 SER QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASN QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 67 LEU QD 8 no 100.0 100.0 19.137 19.144 0.008 38 10 no 0.199 0 0
1 68 TYR QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LEU QD 7 no 100.0 99.4 7.942 7.992 0.050 39 6 no 0.264 0 0
1 70 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 70 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 71 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLU QG 43 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.144 0 0
1 72 PHE QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 TYR QB 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 75 PRO QB 146 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.123 0 0
1 75 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 PRO QG 145 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.130 0 0
1 76 TYR QB 116 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 77 PRO QB 51 no 85.7 100.0 0.686 0.686 0.000 7 0 no 0.000 0 0
1 77 PRO QD 19 no 100.0 99.7 0.789 0.792 0.003 13 1 no 0.131 0 0
1 77 PRO QG 17 no 100.0 98.5 0.931 0.945 0.014 17 3 no 0.393 0 0
1 78 ASN QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ASN QD 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 80 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 LYS QD 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.008 0 0
1 81 VAL QG 13 no 100.0 99.8 7.067 7.080 0.013 33 8 no 0.194 0 0
1 82 ILE QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 LEU QB 58 no 100.0 97.3 1.682 1.730 0.047 6 0 no 0.278 0 0
1 84 LEU QD 14 no 100.0 99.9 4.716 4.718 0.002 30 5 no 0.167 0 0
1 85 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 87 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 LYS QD 114 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 88 HIS QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 PHE QB 172 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 90 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 90 LEU QD 11 no 100.0 99.8 4.680 4.688 0.008 37 10 no 0.164 0 0
1 92 ARG QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ARG QD 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 PRO QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 PRO QD 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ILE QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 97 GLN QB 23 no 92.9 100.0 0.270 0.271 0.000 12 2 no 0.032 0 0
1 97 GLN QE 42 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 99 GLU QB 28 no 100.0 0.0 0.000 0.006 0.006 10 0 no 0.296 0 0
1 99 GLU QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
1 100 ILE QG 18 no 100.0 100.0 1.687 1.687 0.000 14 0 no 0.000 0 0
1 101 ARG QB 50 no 100.0 100.0 0.441 0.441 0.000 7 0 no 0.000 0 0
1 101 ARG QD 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 101 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 LYS QD 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 LYS QE 37 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.244 0 0
1 102 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 TYR QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 ASN QB 20 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.126 0 0
1 104 ASN QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 GLN QE 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 GLN QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.059 0 0
1 106 ILE QG 26 no 100.0 99.8 0.084 0.084 0.000 11 2 no 0.050 0 0
1 107 LEU QB 56 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.079 0 0
1 107 LEU QD 4 no 100.0 0.0 0.000 0.045 0.045 44 10 no 0.363 0 0
1 110 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 110 GLN QE 22 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.107 0 0
1 110 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 111 GLY QA 122 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.064 0 0
1 113 ARG QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 ARG QD 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 113 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 115 PHE QB 16 no 100.0 99.7 1.988 1.994 0.006 23 5 no 0.162 0 0
1 116 ILE QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 117 ASN QD 46 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.073 0 0
1 119 LEU QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 LEU QD 3 no 100.0 100.0 1.285 1.286 0.000 45 8 no 0.053 0 0
1 120 VAL QG 1 no 100.0 99.6 7.343 7.372 0.030 56 13 no 0.269 0 0
1 121 ASN QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 ASN QD 24 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.079 0 0
1 123 GLN QB 121 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 123 GLN QE 120 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 123 GLN QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 GLU QB 72 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.159 0 0
1 124 GLU QG 171 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 125 TYR QB 113 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 126 ASN QB 85 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.219 0 0
1 126 ASN QD 84 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.393 0 0
1 127 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 128 VAL QG 5 no 100.0 100.0 14.692 14.699 0.007 41 11 no 0.159 0 0
1 129 PHE QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 GLY QA 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 131 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 132 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.076 0 0
1 134 VAL QG 12 no 100.0 100.0 6.673 6.674 0.001 34 8 no 0.127 0 0
1 135 PRO QD 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 ARG QD 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 ARG QG 53 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.154 0 0
1 138 ARG QB 128 no 0.0 0.0 0.000 0.004 0.004 2 0 no 0.231 0 0
1 138 ARG QD 119 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 138 ARG QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 ARG QH1 170 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.035 0 0
1 139 PHE QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 140 PRO QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 142 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 142 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 143 GLU QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_