Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
404241 | 1wyn RC | 11084 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wyn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 167
_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 0.014
_Stereo_assign_list.Total_e_high_states 620.447
_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 9 ARG QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QD 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LEU QD 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QB 141 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.099 0 0
1 14 TYR QB 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 15 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 16 PRO QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PRO QD 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 PRO QG 142 no 100.0 100.0 1.422 1.422 0.000 3 0 no 0.006 0 0
1 17 GLN QG 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 18 LYS QB 23 no 100.0 100.0 2.353 2.353 0.000 21 9 no 0.022 0 0
1 18 LYS QD 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.099 0 0
1 18 LYS QE 167 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.022 0 0
1 18 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 19 GLU QB 73 no 100.0 100.0 1.200 1.200 0.000 11 2 no 0.002 0 0
1 19 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 GLU QB 74 no 100.0 100.0 0.910 0.910 0.000 11 3 no 0.011 0 0
1 21 GLU QG 51 no 100.0 100.0 1.564 1.564 0.000 14 2 no 0.014 0 0
1 22 LEU QB 54 no 100.0 100.0 0.841 0.841 0.000 14 3 no 0.004 0 0
1 22 LEU QD 7 no 100.0 100.0 34.817 34.817 0.000 42 19 no 0.025 0 0
1 23 ARG QB 72 no 100.0 100.0 0.419 0.419 0.000 11 0 no 0.010 0 0
1 23 ARG QD 111 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 23 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 25 TRP QB 77 no 100.0 100.0 1.771 1.771 0.000 10 2 no 0.004 0 0
1 26 ILE QG 29 no 100.0 100.0 0.779 0.779 0.000 19 3 no 0.000 0 0
1 27 GLU QB 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 29 LEU QB 21 no 100.0 100.0 3.821 3.821 0.000 22 9 no 0.016 0 0
1 29 LEU QD 10 no 100.0 100.0 13.485 13.485 0.000 38 13 no 0.019 0 0
1 32 LEU QB 44 no 100.0 100.0 4.449 4.449 0.000 16 3 no 0.009 0 0
1 32 LEU QD 20 no 100.0 100.0 13.536 13.536 0.000 22 3 no 0.008 0 0
1 33 SER QB 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 34 ILE QG 36 no 100.0 100.0 2.392 2.392 0.000 17 4 no 0.005 0 0
1 36 PRO QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 PRO QD 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.008 0 0
1 38 PHE QB 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 GLN QB 100 no 100.0 100.0 1.500 1.500 0.000 7 2 no 0.000 0 0
1 39 GLN QE 15 no 100.0 100.0 1.019 1.019 0.000 31 15 no 0.002 0 0
1 39 GLN QG 66 no 100.0 100.0 1.977 1.977 0.000 12 5 no 0.000 0 0
1 40 LYS QB 57 no 100.0 100.0 3.709 3.709 0.000 13 2 no 0.009 0 0
1 40 LYS QD 95 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.017 0 0
1 40 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 41 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LEU QB 40 no 100.0 100.0 1.069 1.069 0.000 17 10 no 0.002 0 0
1 42 LEU QD 4 no 100.0 100.0 25.443 25.443 0.000 44 14 no 0.010 0 0
1 43 LYS QB 18 no 100.0 100.0 0.724 0.724 0.000 24 10 no 0.001 0 0
1 43 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 43 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.001 0 0
1 44 ASP QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLY QA 166 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 47 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 48 LEU QD 13 no 100.0 100.0 18.764 18.764 0.000 35 16 no 0.005 0 0
1 49 CYS QB 31 no 100.0 100.0 1.751 1.751 0.000 19 8 no 0.009 0 0
1 51 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 51 LEU QD 1 no 100.0 100.0 48.532 48.532 0.000 56 20 no 0.011 0 0
1 52 MET QB 43 no 100.0 100.0 1.629 1.629 0.000 16 3 no 0.000 0 0
1 53 ASN QB 86 no 100.0 100.0 0.889 0.889 0.000 8 1 no 0.009 0 0
1 53 ASN QD 39 no 100.0 100.0 5.367 5.367 0.000 17 7 no 0.033 0 0
1 54 LYS QB 35 no 100.0 100.0 1.363 1.363 0.000 18 7 no 0.040 0 0
1 54 LYS QE 115 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.032 0 0
1 54 LYS QG 22 no 100.0 100.0 3.997 3.997 0.000 21 5 no 0.011 0 0
1 55 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.011 0 0
1 55 LEU QD 14 no 100.0 100.0 5.624 5.624 0.000 32 7 no 0.012 0 0
1 56 GLN QB 53 no 100.0 100.0 2.031 2.031 0.000 14 3 no 0.003 0 0
1 56 GLN QE 30 no 100.0 100.0 2.250 2.250 0.000 19 7 no 0.004 0 0
1 56 GLN QG 76 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.007 0 0
1 57 PRO QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 PRO QD 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 SER QB 32 no 100.0 100.0 1.808 1.808 0.000 19 9 no 0.007 0 0
1 60 VAL QG 2 no 100.0 100.0 38.224 38.224 0.000 55 27 no 0.029 0 0
1 61 PRO QB 118 no 100.0 100.0 4.602 4.602 0.000 5 2 no 0.000 0 0
1 61 PRO QD 80 no 100.0 100.0 0.944 0.944 0.000 10 5 no 0.033 0 0
1 62 LYS QB 99 no 100.0 100.0 0.563 0.563 0.000 7 2 no 0.000 0 0
1 63 ILE QG 59 no 100.0 100.0 0.460 0.460 0.000 13 8 no 0.031 0 0
1 64 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.008 0 0
1 64 ASN QD 82 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 65 ARG QB 156 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 65 ARG QG 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 MET QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 MET QG 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLN QB 85 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 68 GLN QE 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.028 0 0
1 69 ASN QD 116 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.028 0 0
1 70 TRP QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 HIS QB 27 no 100.0 100.0 3.210 3.210 0.000 20 7 no 0.008 0 0
1 72 GLN QB 47 no 100.0 100.0 2.954 2.954 0.000 15 2 no 0.014 0 0
1 72 GLN QE 92 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 72 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 73 LEU QB 64 no 100.0 100.0 1.519 1.519 0.000 12 4 no 0.008 0 0
1 73 LEU QD 9 no 100.0 100.0 31.510 31.510 0.000 39 11 no 0.006 0 0
1 74 GLU QB 58 no 100.0 100.0 0.524 0.524 0.000 13 4 no 0.036 0 0
1 74 GLU QG 79 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.011 0 0
1 75 ASN QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 ASN QD 33 no 100.0 100.0 3.764 3.764 0.000 18 1 no 0.029 0 0
1 76 LEU QB 37 no 100.0 100.0 2.778 2.779 0.000 17 5 no 0.073 0 0
1 76 LEU QD 8 no 100.0 100.0 49.093 49.093 0.000 41 13 no 0.028 0 0
1 77 SER QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.092 0 0
1 78 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.024 0 0
1 78 ASN QD 56 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.005 0 0
1 79 PHE QB 61 no 100.0 100.0 0.333 0.333 0.000 12 3 no 0.044 0 0
1 80 ILE QG 71 no 100.0 100.0 2.602 2.602 0.000 11 0 no 0.038 0 0
1 81 LYS QG 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 83 MET QB 38 no 100.0 100.0 2.870 2.870 0.000 17 6 no 0.005 0 0
1 83 MET QG 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 VAL QG 19 no 100.0 100.0 27.447 27.447 0.000 22 3 no 0.019 0 0
1 86 TYR QB 49 no 100.0 100.0 2.755 2.755 0.000 15 4 no 0.007 0 0
1 88 MET QB 48 no 100.0 100.0 2.895 2.895 0.000 15 4 no 0.004 0 0
1 88 MET QG 26 no 100.0 100.0 0.489 0.490 0.000 20 6 no 0.015 0 0
1 89 ASN QB 63 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.129 0 0
1 89 ASN QD 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 PRO QB 113 no 100.0 100.0 1.352 1.352 0.000 6 2 no 0.004 0 0
1 90 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 90 PRO QG 105 no 100.0 100.0 1.632 1.632 0.000 6 0 no 0.036 0 0
1 92 ASP QB 46 no 100.0 100.0 0.616 0.616 0.000 15 2 no 0.008 0 0
1 93 LEU QB 83 no 100.0 100.0 1.187 1.187 0.000 9 3 no 0.009 0 0
1 93 LEU QD 6 no 100.0 100.0 32.739 32.739 0.000 42 18 no 0.011 0 0
1 94 PHE QB 42 no 100.0 100.0 3.041 3.042 0.000 16 3 no 0.016 0 0
1 95 GLU QB 70 no 100.0 100.0 0.565 0.565 0.000 11 0 no 0.000 0 0
1 95 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 97 ASN QD 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 ASP QB 140 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.065 0 0
1 99 LEU QB 45 no 100.0 100.0 2.380 2.380 0.000 16 7 no 0.027 0 0
1 99 LEU QD 11 no 100.0 100.0 21.411 21.411 0.000 37 16 no 0.005 0 0
1 101 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 101 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.010 0 0
1 102 SER QB 81 no 100.0 100.0 4.046 4.046 0.000 10 6 no 0.018 0 0
1 103 GLY QA 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 104 ASN QD 89 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.024 0 0
1 105 MET QB 102 no 100.0 100.0 0.756 0.756 0.000 6 0 no 0.047 0 0
1 105 MET QG 60 no 100.0 100.0 0.930 0.930 0.000 12 3 no 0.006 0 0
1 107 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.033 0 0
1 107 GLN QE 117 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.014 0 0
1 107 GLN QG 87 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.014 0 0
1 108 VAL QG 3 no 100.0 100.0 47.435 47.436 0.001 47 17 no 0.076 0 0
1 109 GLN QB 52 no 100.0 99.9 0.981 0.981 0.001 14 3 no 0.071 0 0
1 109 GLN QE 62 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.005 0 0
1 109 GLN QG 78 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.025 0 0
1 110 VAL QG 16 no 100.0 100.0 24.167 24.168 0.000 30 8 no 0.044 0 0
1 111 SER QB 24 no 100.0 100.0 2.583 2.583 0.000 20 3 no 0.011 0 0
1 112 LEU QB 41 no 100.0 100.0 1.468 1.468 0.000 17 11 no 0.000 0 0
1 112 LEU QD 17 no 100.0 100.0 15.788 15.788 0.000 27 13 no 0.004 0 0
1 113 LEU QB 28 no 100.0 100.0 2.408 2.408 0.000 20 9 no 0.014 0 0
1 113 LEU QD 5 no 100.0 100.0 30.630 30.630 0.000 42 17 no 0.014 0 0
1 115 LEU QB 25 no 100.0 100.0 2.418 2.418 0.000 20 5 no 0.011 0 0
1 115 LEU QD 12 no 100.0 100.0 25.549 25.551 0.001 36 11 no 0.049 0 0
1 117 GLY QA 98 no 100.0 100.0 0.808 0.808 0.000 7 0 no 0.000 0 0
1 118 LYS QB 34 no 100.0 100.0 2.796 2.796 0.000 18 4 no 0.010 0 0
1 118 LYS QD 165 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 118 LYS QE 139 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.004 0 0
1 118 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 120 LYS QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 LYS QG 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 LYS QE 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 LYS QG 123 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.267 0 0
1 124 LEU QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 124 LEU QD 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 125 GLN QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 VAL QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 ILE QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 132 VAL QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 133 LYS QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 TYR QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 GLU QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_