Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
562708 | 2m65 RC | 19108 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m65
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 176
_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 30
_Stereo_assign_list.Total_e_low_states 0.199
_Stereo_assign_list.Total_e_high_states 7.500
_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 GLU QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 SER QB 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 5 PRO QB 36 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 5 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 7 SER QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 PRO QB 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 9 PRO QD 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ARG QB 28 no 10.0 99.4 0.051 0.051 0.000 11 3 no 0.084 0 0
1 10 ARG QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 11 HIS QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 12 LEU QB 124 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 12 LEU QD 3 no 13.3 57.1 0.051 0.089 0.038 34 10 no 0.514 0 1
1 13 MET QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 13 MET QG 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ASP QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PRO QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 HIS QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 18 PHE QB 64 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 21 ASN QD 176 no 23.3 100.0 0.056 0.056 0.000 1 0 no 0.015 0 0
1 22 PHE QB 175 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.014 0 0
1 23 ASN QB 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASN QB 84 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.107 0 0
1 24 ASN QD 83 no 60.0 98.8 0.226 0.228 0.003 6 4 no 0.107 0 0
1 25 GLY QA 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.010 0 0
1 27 GLY QA 133 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 29 HIS QB 174 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 LYS QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 32 TYR QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LEU QB 123 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 33 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.038 0 0
1 35 TYR QB 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 36 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 GLU QG 45 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.075 0 0
1 37 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 38 GLU QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QG 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ARG QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ARG QG 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QB 63 no 43.3 100.0 0.217 0.217 0.000 7 0 no 0.000 0 0
1 40 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.037 0 0
1 41 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.006 0 0
1 42 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0
1 43 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.016 0 0
1 46 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 47 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.066 0 0
1 48 MET QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 48 MET QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 49 ASP QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 HIS QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.034 0 0
1 55 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.024 0 0
1 62 LEU QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QD 157 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 63 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 63 LEU QD 60 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.103 0 0
1 65 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 TYR QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QD 72 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.193 0 0
1 74 ARG QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 PHE QB 38 no 73.3 100.0 0.630 0.630 0.000 9 1 no 0.000 0 0
1 76 LEU QB 129 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 76 LEU QD 10 no 26.7 99.9 0.028 0.028 0.000 18 9 no 0.019 0 0
1 77 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.021 0 0
1 78 LEU QD 8 no 73.3 99.9 1.675 1.676 0.001 20 8 no 0.082 0 0
1 79 VAL QG 7 no 50.0 99.9 0.178 0.179 0.000 22 6 no 0.046 0 0
1 80 PRO QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 SER QB 132 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 82 LEU QB 122 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 82 LEU QD 5 no 100.0 0.0 0.000 0.018 0.018 32 4 no 0.251 0 0
1 83 GLN QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 84 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 84 LEU QD 4 no 10.0 98.1 0.003 0.003 0.000 33 18 no 0.039 0 0
1 85 ASP QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 PRO QD 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.085 0 0
1 88 GLN QE 17 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.085 0 0
1 88 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.011 0 0
1 89 ILE QG 13 no 96.7 0.0 0.000 0.005 0.005 14 0 no 0.133 0 0
1 92 VAL QG 9 no 100.0 0.0 0.000 0.002 0.002 18 4 no 0.078 0 0
1 94 TRP QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ILE QG 106 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.096 0 0
1 105 GLY QA 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 CYS QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 GLY QA 37 no 96.7 71.5 0.005 0.006 0.002 9 0 no 0.133 0 0
1 110 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.010 0 0
1 111 ARG QD 49 no 0.0 0.0 0.000 0.007 0.007 8 2 no 0.192 0 0
1 113 PHE QB 131 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 114 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 114 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.009 0 0
1 115 GLN QB 12 no 100.0 7.4 0.000 0.000 0.000 15 8 no 0.079 0 0
1 115 GLN QE 23 no 100.0 0.0 0.000 0.014 0.014 12 8 no 0.572 0 1
1 115 GLN QG 11 no 96.7 99.6 1.699 1.706 0.007 16 10 no 0.192 0 0
1 116 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 116 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 117 ASN QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 VAL QG 6 no 20.0 99.9 0.041 0.041 0.000 22 2 no 0.031 0 0
1 122 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 122 LEU QD 1 no 96.7 99.8 2.157 2.161 0.004 39 12 no 0.118 0 0
1 125 PHE QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 TYR QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.031 0 0
1 140 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 140 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 141 GLN QB 171 no 36.7 98.8 0.038 0.039 0.000 2 2 no 0.065 0 0
1 141 GLN QE 15 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.065 0 0
1 143 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 145 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 147 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 GLN QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 GLN QE 128 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 149 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 150 VAL QG 25 no 26.7 100.0 0.037 0.037 0.000 11 0 no 0.013 0 0
1 151 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 152 ILE QG 130 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.029 0 0
1 156 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 157 GLU QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 PHE QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 159 LYS QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 160 HIS QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 161 CYS QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 162 TRP QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 165 PHE QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 165 PHE QD 173 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 166 VAL QG 2 no 100.0 26.2 0.029 0.113 0.083 35 4 no 0.408 0 0
1 169 GLN QB 92 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.060 0 0
1 169 GLN QE 80 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.105 0 0
1 169 GLN QG 54 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.105 0 0
1 170 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 171 CYS QB 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.030 0 0
1 172 PRO QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 172 PRO QD 142 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.079 0 0
1 173 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 174 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 174 GLN QE 127 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 174 GLN QG 79 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.002 0 0
1 175 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 175 PRO QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0
1 176 TRP QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 177 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 179 LEU QD 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 180 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 181 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 181 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 182 HIS QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 184 GLN QB 53 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 184 GLN QE 126 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 184 GLN QG 22 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 186 LEU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 186 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.035 0 0
1 187 SER QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 188 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 190 LEU QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 190 LEU QD 62 no 23.3 100.0 0.171 0.171 0.000 7 0 no 0.046 0 0
1 191 ARG QB 48 no 6.7 99.3 0.002 0.002 0.000 8 2 no 0.019 0 0
1 191 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 191 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 193 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.014 0 0
1 194 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 194 LEU QD 172 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 195 GLN QE 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 196 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0
1 196 ASN QD 78 no 23.3 100.0 0.007 0.007 0.000 6 4 no 0.000 0 0
1 197 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 197 GLN QE 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 198 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 199 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 199 ASN QD 125 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
stop_
save_