Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
541905 | 2lie RC | 17890 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lie
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 147
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 2.7
_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 0.000
_Stereo_assign_list.Total_e_high_states 18.314
_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 15 PRO QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LEU QB 4 no 100.0 100.0 1.092 1.092 0.000 17 0 no 0.000 0 0
1 22 GLY QA 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 ASN QB 9 no 100.0 100.0 0.438 0.438 0.000 14 0 no 0.000 0 0
1 23 ASN QD 75 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 24 TYR QB 19 no 100.0 100.0 1.473 1.473 0.000 12 2 no 0.000 0 0
1 25 ILE QG 1 no 100.0 100.0 0.838 0.838 0.000 18 3 no 0.000 0 0
1 26 ILE QG 42 no 75.0 100.0 0.023 0.023 0.000 9 1 no 0.000 0 0
1 27 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 28 ASN QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 ASN QD 60 no 100.0 100.0 0.022 0.022 0.000 8 0 no 0.248 0 0
1 29 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 29 ARG QD 123 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 29 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 33 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 PRO QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 35 GLY QA 122 no 40.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 36 GLU QG 121 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 37 LYS QB 137 no 5.0 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 37 LYS QD 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QE 80 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 38 LEU QB 120 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 40 LEU QB 59 no 100.0 100.0 1.020 1.020 0.000 8 0 no 0.000 0 0
1 42 TYR QB 145 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 PRO QB 89 no 5.0 100.0 0.003 0.003 0.000 6 0 no 0.000 0 0
1 43 PRO QD 38 no 100.0 100.0 0.277 0.277 0.000 9 0 no 0.000 0 0
1 43 PRO QG 15 no 30.0 100.0 0.001 0.001 0.000 12 0 no 0.000 0 0
1 44 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 GLN QB 111 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 46 GLN QE 23 yes 100.0 100.0 0.166 0.166 0.000 11 4 no 0.000 0 0
1 46 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 47 ARG QB 127 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 47 ARG QD 18 no 5.0 100.0 0.001 0.001 0.000 12 2 no 0.000 0 0
1 47 ARG QG 119 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 49 PRO QB 118 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 49 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 49 PRO QG 117 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 53 SER QB 126 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 54 PRO QB 144 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 PRO QD 125 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 54 PRO QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 GLU QB 86 no 95.0 100.0 0.133 0.133 0.000 6 0 no 0.000 0 0
1 60 GLU QG 40 no 95.0 100.0 0.429 0.429 0.000 9 1 no 0.000 0 0
1 61 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 61 GLN QE 13 yes 100.0 100.0 0.408 0.408 0.000 13 2 no 0.000 0 0
1 61 GLN QG 143 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 TRP QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 64 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 65 LEU QB 5 no 100.0 100.0 0.016 0.016 0.000 15 2 no 0.000 0 0
1 66 ARG QB 147 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 66 ARG QD 124 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 66 ARG QG 142 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 SER QB 20 no 100.0 100.0 0.352 0.352 0.000 11 0 no 0.000 0 0
1 68 TYR QB 72 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 69 ASP QB 11 no 100.0 100.0 0.653 0.653 0.000 14 1 no 0.000 0 0
1 70 SER QB 95 no 95.0 100.0 0.246 0.246 0.000 6 3 no 0.000 0 0
1 71 ASN QB 47 no 90.0 100.0 0.003 0.003 0.000 9 3 no 0.000 0 0
1 71 ASN QD 49 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 73 ASN QB 2 no 100.0 100.0 0.876 0.876 0.000 18 4 no 0.000 0 0
1 73 ASN QD 7 no 100.0 100.0 0.005 0.005 0.000 15 4 no 0.168 0 0
1 75 TRP QB 85 no 100.0 100.0 0.177 0.177 0.000 6 0 no 0.000 0 0
1 77 ILE QG 141 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 SER QB 55 no 5.0 100.0 0.002 0.002 0.000 8 0 no 0.000 0 0
1 79 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 79 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 79 PRO QG 100 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 81 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 SER QB 114 no 15.0 100.0 0.001 0.001 0.000 4 4 no 0.000 0 0
1 83 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 83 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 83 PRO QG 79 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 84 ASN QB 48 no 50.0 100.0 0.008 0.008 0.000 9 4 no 0.000 0 0
1 84 ASN QD 67 yes 100.0 100.0 0.180 0.180 0.000 8 5 no 0.000 0 0
1 85 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 86 GLN QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 GLN QE 84 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.058 0 0
1 86 GLN QG 115 no 55.0 100.0 0.019 0.019 0.000 3 0 no 0.000 0 0
1 87 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 88 GLY QA 63 no 80.0 100.0 0.009 0.009 0.000 8 1 no 0.000 0 0
1 89 TRP QB 10 no 100.0 100.0 0.414 0.414 0.000 14 1 no 0.000 0 0
1 90 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 92 GLY QA 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 93 ASN QD 44 no 100.0 100.0 0.018 0.018 0.000 9 2 no 0.201 0 0
1 95 PRO QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 95 PRO QG 71 no 100.0 100.0 0.744 0.744 0.000 7 0 no 0.000 0 0
1 98 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 99 PRO QB 136 no 80.0 100.0 0.007 0.007 0.000 2 1 no 0.000 0 0
1 99 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 99 PRO QG 140 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 100 PRO QD 113 no 75.0 100.0 0.217 0.217 0.000 4 2 no 0.000 0 0
1 100 PRO QG 135 no 75.0 100.0 0.673 0.673 0.000 2 1 no 0.000 0 0
1 101 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 101 ASN QD 112 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 102 ASN QB 32 no 25.0 100.0 0.001 0.001 0.000 10 3 no 0.000 0 0
1 102 ASN QD 81 no 100.0 100.0 0.017 0.017 0.000 7 3 no 0.160 0 0
1 103 TYR QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 TRP QB 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 107 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 109 LEU QB 52 no 20.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 111 SER QB 139 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 112 GLY QA 134 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 113 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 114 TYR QB 46 no 100.0 100.0 0.296 0.296 0.000 9 3 no 0.000 0 0
1 115 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 115 ASN QD 35 yes 100.0 100.0 0.222 0.222 0.000 10 4 no 0.000 0 0
1 116 ILE QG 66 no 100.0 100.0 1.107 1.107 0.000 8 2 no 0.000 0 0
1 117 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 117 GLN QE 62 no 100.0 100.0 0.002 0.002 0.000 8 1 no 0.211 0 0
1 117 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 118 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 119 GLY QA 146 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 120 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 120 LYS QG 17 no 100.0 100.0 0.499 0.499 0.000 12 1 no 0.000 0 0
1 121 ARG QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 ARG QG 138 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 124 SER QB 26 no 95.0 100.0 0.331 0.331 0.000 10 0 no 0.000 0 0
1 126 SER QB 21 no 100.0 100.0 1.013 1.013 0.000 11 1 no 0.000 0 0
1 127 LEU QB 83 no 100.0 100.0 1.212 1.212 0.000 6 0 no 0.000 0 0
1 128 ASN QB 33 no 100.0 100.0 0.021 0.021 0.000 10 4 no 0.000 0 0
1 128 ASN QD 8 no 100.0 100.0 0.000 0.000 0.000 15 7 no 0.019 0 0
1 129 ASN QB 77 no 20.0 100.0 0.002 0.002 0.000 7 1 no 0.000 0 0
1 129 ASN QD 65 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.042 0 0
1 133 GLY QA 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 134 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 135 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 135 GLU QG 25 no 100.0 100.0 0.895 0.895 0.000 10 0 no 0.000 0 0
1 137 SER QB 14 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 138 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 139 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 144 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 145 SER QB 101 no 10.0 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0
1 146 GLY QA 16 no 100.0 0.0 0.000 0.000 0.000 12 1 no 0.000 0 0
1 148 TRP QB 12 no 100.0 100.0 0.317 0.317 0.000 13 2 no 0.000 0 0
1 150 ILE QG 93 no 60.0 100.0 0.001 0.001 0.000 6 1 no 0.000 0 0
1 151 GLU QB 6 no 100.0 0.0 0.000 0.000 0.000 15 3 no 0.000 0 0
1 151 GLU QG 30 no 100.0 100.0 1.284 1.284 0.000 10 1 no 0.000 0 0
1 152 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 152 LYS QG 3 no 100.0 100.0 0.145 0.145 0.000 17 0 no 0.000 0 0
stop_
save_