Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
415106 | 2d86 RC | 11141 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2d86
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 169
_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 0.015
_Stereo_assign_list.Total_e_high_states 605.963
_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 8 MET QG 77 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.004 0 0
1 9 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 9 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.012 0 0
1 10 PRO QB 150 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 PRO QD 135 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.012 0 0
1 10 PRO QG 149 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LYS QB 117 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 12 LYS QD 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QE 148 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 12 LYS QG 104 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.078 0 0
1 13 GLN QB 116 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.051 0 0
1 13 GLN QE 115 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.051 0 0
1 14 CYS QB 91 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 16 GLN QE 60 no 100.0 100.0 0.502 0.502 0.000 14 1 no 0.003 0 0
1 16 GLN QG 86 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 17 TRP QB 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QB 38 no 100.0 100.0 1.517 1.517 0.000 19 9 no 0.004 0 0
1 18 LEU QD 27 no 100.0 100.0 18.212 18.212 0.000 23 8 no 0.003 0 0
1 19 ILE QG 31 no 100.0 100.0 1.415 1.415 0.000 21 8 no 0.003 0 0
1 20 HIS QB 71 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.003 0 0
1 21 CYS QB 44 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.003 0 0
1 22 LYS QB 54 no 100.0 99.9 2.660 2.662 0.002 16 7 no 0.139 0 0
1 22 LYS QD 114 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.139 0 0
1 22 LYS QG 130 no 100.0 100.0 0.602 0.603 0.000 6 0 no 0.033 0 0
1 23 VAL QG 5 no 100.0 100.0 41.801 41.801 0.000 35 14 no 0.003 0 0
1 24 LEU QB 29 no 100.0 100.0 1.380 1.380 0.000 22 16 no 0.008 0 0
1 24 LEU QD 4 no 100.0 100.0 28.246 28.246 0.000 36 18 no 0.010 0 0
1 25 PRO QB 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PRO QD 41 no 100.0 100.0 0.908 0.908 0.000 19 12 no 0.028 0 0
1 25 PRO QG 75 no 100.0 100.0 0.643 0.643 0.000 12 4 no 0.000 0 0
1 27 ASN QD 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 HIS QB 33 no 100.0 100.0 1.043 1.043 0.000 21 13 no 0.028 0 0
1 29 ARG QB 146 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 30 VAL QG 9 no 100.0 100.0 25.566 25.566 0.000 32 8 no 0.007 0 0
1 32 TRP QB 103 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 34 SER QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.001 0 0
1 36 GLN QE 136 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 36 GLN QG 66 no 100.0 100.0 0.692 0.692 0.000 13 2 no 0.003 0 0
1 37 VAL QG 16 no 100.0 100.0 23.340 23.340 0.000 27 4 no 0.005 0 0
1 38 PHE QB 46 no 100.0 100.0 1.749 1.749 0.000 18 8 no 0.002 0 0
1 39 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.003 0 0
1 40 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 40 LEU QD 1 no 100.0 100.0 33.430 33.430 0.000 38 11 no 0.016 0 0
1 42 GLN QE 113 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 42 GLN QG 25 no 100.0 100.0 2.471 2.471 0.000 23 4 no 0.000 0 0
1 44 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.000 0 0
1 44 LEU QD 11 no 100.0 100.0 27.812 27.812 0.000 31 8 no 0.049 0 0
1 45 ARG QB 43 no 100.0 100.0 0.848 0.848 0.000 18 6 no 0.046 0 0
1 45 ARG QD 112 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.009 0 0
1 45 ARG QG 82 no 100.0 100.0 1.715 1.715 0.000 11 0 no 0.042 0 0
1 46 ASP QB 131 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 47 GLY QA 40 no 100.0 100.0 0.525 0.525 0.000 19 12 no 0.000 0 0
1 48 VAL QG 30 no 100.0 100.0 14.725 14.725 0.000 21 8 no 0.002 0 0
1 49 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 49 LEU QD 20 no 100.0 100.0 22.693 22.693 0.000 25 10 no 0.002 0 0
1 50 LEU QB 63 no 100.0 100.0 2.049 2.049 0.000 14 6 no 0.000 0 0
1 50 LEU QD 3 no 100.0 100.0 30.373 30.373 0.000 36 15 no 0.007 0 0
1 51 CYS QB 47 no 100.0 100.0 0.645 0.645 0.000 17 2 no 0.000 0 0
1 52 GLN QB 37 no 100.0 100.0 1.180 1.180 0.000 19 8 no 0.001 0 0
1 52 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 10 10 no 0.000 0 0
1 52 GLN QG 22 no 100.0 100.0 2.162 2.162 0.000 24 10 no 0.000 0 0
1 53 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 53 LEU QD 10 no 100.0 100.0 25.533 25.533 0.000 32 12 no 0.016 0 0
1 54 LEU QB 23 no 100.0 100.0 3.040 3.040 0.000 24 11 no 0.000 0 0
1 54 LEU QD 7 no 100.0 100.0 23.288 23.288 0.000 34 10 no 0.002 0 0
1 55 ASN QB 118 no 100.0 100.0 1.040 1.040 0.000 7 0 no 0.003 0 0
1 55 ASN QD 57 no 100.0 100.0 1.020 1.020 0.000 15 3 no 0.003 0 0
1 56 ASN QB 109 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 56 ASN QD 49 no 100.0 100.0 2.141 2.141 0.000 17 9 no 0.000 0 0
1 57 LEU QB 24 no 100.0 100.0 2.246 2.246 0.000 23 4 no 0.012 0 0
1 57 LEU QD 6 no 100.0 100.0 14.614 14.614 0.000 34 7 no 0.003 0 0
1 60 HIS QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 SER QB 17 no 100.0 100.0 0.775 0.775 0.000 26 10 no 0.000 0 0
1 62 ILE QG 26 no 100.0 100.0 7.237 7.237 0.000 23 8 no 0.003 0 0
1 63 ASN QB 32 no 100.0 100.0 1.000 1.000 0.000 21 9 no 0.020 0 0
1 63 ASN QD 134 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 64 LEU QB 58 no 100.0 100.0 3.153 3.153 0.000 15 8 no 0.000 0 0
1 64 LEU QD 39 no 100.0 100.0 11.871 11.871 0.000 19 12 no 0.000 0 0
1 65 LYS QG 85 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.122 0 0
1 66 GLU QB 52 no 100.0 100.0 0.936 0.936 0.000 16 4 no 0.000 0 0
1 66 GLU QG 48 no 100.0 100.0 0.772 0.772 0.000 17 7 no 0.011 0 0
1 67 ILE QG 90 no 100.0 100.0 0.711 0.711 0.000 10 2 no 0.002 0 0
1 68 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.001 0 0
1 68 ASN QD 133 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 69 LEU QB 152 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 69 LEU QD 53 no 100.0 100.0 8.642 8.642 0.000 16 6 no 0.004 0 0
1 70 ARG QB 153 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.243 0 0
1 70 ARG QD 132 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.243 0 0
1 71 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.034 0 0
1 71 PRO QD 151 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 71 PRO QG 169 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 72 GLN QE 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLN QG 102 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 73 MET QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 MET QG 129 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 74 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.017 0 0
1 75 GLN QB 95 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.018 0 0
1 75 GLN QE 97 no 100.0 0.0 0.000 0.000 0.000 10 10 no 0.018 0 0
1 75 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 76 PHE QB 108 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 77 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 26 16 no 0.017 0 0
1 77 LEU QD 12 no 100.0 100.0 11.249 11.249 0.000 31 16 no 0.004 0 0
1 79 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 79 LEU QD 15 no 100.0 100.0 20.814 20.814 0.000 30 12 no 0.001 0 0
1 80 LYS QB 56 no 100.0 100.0 1.506 1.506 0.000 15 2 no 0.000 0 0
1 80 LYS QD 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 81 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 81 ASN QD 168 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 82 ILE QG 36 no 100.0 100.0 1.598 1.598 0.000 19 6 no 0.025 0 0
1 83 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
1 85 PHE QB 87 no 100.0 100.0 1.440 1.440 0.000 10 1 no 0.000 0 0
1 86 LEU QB 67 no 100.0 100.0 1.466 1.466 0.000 13 6 no 0.001 0 0
1 86 LEU QD 13 no 100.0 100.0 17.506 17.506 0.000 30 6 no 0.000 0 0
1 89 CYS QB 92 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 91 GLU QB 128 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 91 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.008 0 0
1 93 PHE QB 89 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.004 0 0
1 95 MET QG 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.089 0 0
1 96 ARG QG 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 97 LYS QB 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.012 0 0
1 98 SER QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.009 0 0
1 100 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 100 LEU QD 2 no 100.0 100.0 14.454 14.454 0.000 37 12 no 0.033 0 0
1 101 PHE QB 88 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 102 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 102 GLU QG 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 104 PHE QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 ASP QB 126 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 106 LEU QB 42 no 100.0 100.0 2.799 2.799 0.000 18 6 no 0.003 0 0
1 106 LEU QD 8 no 100.0 100.0 21.870 21.870 0.000 33 14 no 0.003 0 0
1 107 PHE QB 70 no 100.0 100.0 0.783 0.783 0.000 12 2 no 0.007 0 0
1 108 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.032 0 0
1 109 VAL QG 21 no 100.0 100.0 26.057 26.057 0.000 24 4 no 0.001 0 0
1 110 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 110 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.032 0 0
1 111 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.002 0 0
1 112 PHE QB 119 no 100.0 100.0 1.021 1.021 0.000 7 2 no 0.000 0 0
1 113 GLY QA 125 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 114 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 115 VAL QG 14 no 100.0 100.0 23.300 23.300 0.000 30 7 no 0.003 0 0
1 116 ILE QG 55 no 100.0 100.0 1.324 1.324 0.000 15 0 no 0.000 0 0
1 117 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 119 LEU QB 35 no 100.0 100.0 0.451 0.451 0.000 20 4 no 0.005 0 0
1 119 LEU QD 28 no 100.0 100.0 16.999 16.999 0.000 22 6 no 0.007 0 0
1 120 SER QB 123 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 121 ARG QB 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 121 ARG QD 110 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.009 0 0
1 121 ARG QG 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 LEU QB 61 no 100.0 100.0 0.416 0.416 0.000 14 4 no 0.000 0 0
1 122 LEU QD 19 no 100.0 100.0 24.338 24.338 0.000 25 8 no 0.042 0 0
1 123 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.004 0 0
1 124 ARG QB 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 124 ARG QD 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 ARG QG 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 PRO QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 126 PRO QG 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 ILE QG 122 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 129 LEU QB 72 no 100.0 100.0 1.270 1.270 0.000 12 4 no 0.000 0 0
1 129 LEU QD 34 no 100.0 100.0 14.455 14.455 0.000 20 4 no 0.005 0 0
1 133 ILE QG 50 no 100.0 100.0 1.911 1.911 0.000 16 2 no 0.002 0 0
1 134 ARG QB 121 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 135 PRO QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 135 PRO QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 139 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
stop_
save_