Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
404285 | 1wyp RC | 11124 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wyp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 150
_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 0.004
_Stereo_assign_list.Total_e_high_states 447.008
_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 LYS QG 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QD 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 TYR QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 15 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 16 HIS QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLN QB 83 no 100.0 100.0 0.591 0.591 0.000 7 0 no 0.000 0 0
1 17 GLN QE 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ARG QB 42 no 100.0 100.0 1.719 1.719 0.000 12 5 no 0.000 0 0
1 18 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 18 ARG QG 65 no 100.0 100.0 1.247 1.247 0.000 9 4 no 0.000 0 0
1 19 GLU QB 54 no 100.0 100.0 1.574 1.574 0.000 10 2 no 0.000 0 0
1 19 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 20 GLN QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 GLN QE 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 GLN QG 116 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.107 0 0
1 21 GLU QB 34 no 100.0 100.0 2.456 2.456 0.000 14 5 no 0.001 0 0
1 21 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 22 LEU QD 8 no 100.0 100.0 24.897 24.897 0.000 39 18 no 0.016 0 0
1 23 ARG QD 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ARG QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 24 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 TRP QB 35 no 100.0 100.0 0.529 0.529 0.000 14 7 no 0.005 0 0
1 26 ILE QG 53 no 100.0 100.0 3.159 3.159 0.000 10 2 no 0.000 0 0
1 27 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 27 GLU QG 52 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.157 0 0
1 28 GLY QA 149 no 100.0 100.0 0.907 0.907 0.000 2 1 no 0.000 0 0
1 29 VAL QG 9 no 100.0 100.0 48.462 48.462 0.000 38 12 no 0.003 0 0
1 32 ARG QB 64 no 100.0 100.0 3.320 3.320 0.000 9 0 no 0.000 0 0
1 32 ARG QD 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ARG QB 112 no 100.0 100.0 0.438 0.438 0.000 4 0 no 0.000 0 0
1 33 ARG QG 96 no 100.0 100.0 1.309 1.309 0.000 5 0 no 0.012 0 0
1 34 ILE QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ASN QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 MET QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 MET QG 39 no 100.0 100.0 0.679 0.679 0.000 12 0 no 0.021 0 0
1 40 ASP QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 42 LEU QB 30 no 100.0 100.0 0.499 0.499 0.000 15 9 no 0.000 0 0
1 42 LEU QD 14 no 100.0 100.0 8.618 8.618 0.000 25 11 no 0.004 0 0
1 43 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 43 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 44 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLY QA 18 no 100.0 100.0 1.611 1.611 0.000 17 7 no 0.002 0 0
1 46 ILE QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 47 ILE QG 63 no 100.0 100.0 0.749 0.749 0.000 9 0 no 0.000 0 0
1 48 LEU QB 48 no 100.0 100.0 2.050 2.050 0.000 11 3 no 0.000 0 0
1 48 LEU QD 12 no 100.0 100.0 9.927 9.927 0.000 29 11 no 0.000 0 0
1 49 CYS QB 58 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.007 0 0
1 50 GLU QB 24 no 100.0 100.0 3.315 3.315 0.000 15 0 no 0.020 0 0
1 50 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 51 PHE QB 32 no 100.0 100.0 0.768 0.768 0.000 14 2 no 0.000 0 0
1 52 ILE QG 76 no 100.0 100.0 2.441 2.441 0.000 8 2 no 0.000 0 0
1 53 ASN QB 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 ASN QD 90 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 54 LYS QB 55 no 100.0 100.0 2.150 2.150 0.000 10 3 no 0.003 0 0
1 54 LYS QD 124 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 54 LYS QG 20 no 100.0 100.0 2.383 2.383 0.000 16 2 no 0.000 0 0
1 55 LEU QB 41 no 100.0 100.0 0.846 0.846 0.000 12 3 no 0.000 0 0
1 55 LEU QD 6 no 100.0 100.0 14.446 14.446 0.000 39 13 no 0.001 0 0
1 56 GLN QB 21 no 100.0 100.0 1.859 1.859 0.000 16 5 no 0.007 0 0
1 56 GLN QE 16 no 100.0 100.0 4.626 4.626 0.000 21 9 no 0.005 0 0
1 56 GLN QG 23 no 100.0 100.0 0.341 0.341 0.000 15 0 no 0.002 0 0
1 57 PRO QD 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 57 PRO QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0
1 60 VAL QG 4 no 100.0 100.0 30.580 30.580 0.000 39 11 no 0.002 0 0
1 61 LYS QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ILE QG 38 no 100.0 100.0 2.142 2.142 0.000 13 3 no 0.007 0 0
1 64 ASN QB 94 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.002 0 0
1 64 ASN QD 93 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 65 GLU QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLU QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.032 0 0
1 69 ASN QB 123 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 70 TRP QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 HIS QB 82 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.032 0 0
1 72 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 GLN QE 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLN QG 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 73 LEU QB 49 no 100.0 100.0 2.528 2.528 0.000 11 4 no 0.016 0 0
1 73 LEU QD 13 no 100.0 100.0 32.120 32.120 0.000 26 6 no 0.016 0 0
1 74 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 74 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 ASN QB 47 no 100.0 100.0 1.175 1.175 0.000 11 3 no 0.000 0 0
1 76 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 77 GLY QA 86 no 100.0 100.0 2.093 2.093 0.000 6 0 no 0.000 0 0
1 78 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 78 ASN QD 59 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 79 PHE QB 51 no 100.0 99.9 0.835 0.836 0.001 10 0 no 0.045 0 0
1 80 ILE QG 19 no 100.0 100.0 2.423 2.423 0.000 16 0 no 0.000 0 0
1 81 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 85 LYS QB 45 no 100.0 100.0 2.380 2.380 0.000 11 2 no 0.017 0 0
1 85 LYS QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 86 TYR QB 17 no 100.0 100.0 1.085 1.085 0.000 17 4 no 0.000 0 0
1 87 GLY QA 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 VAL QG 2 no 100.0 100.0 43.557 43.557 0.000 43 10 no 0.005 0 0
1 89 LYS QD 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 PRO QB 95 no 100.0 100.0 0.875 0.875 0.000 5 0 no 0.006 0 0
1 90 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 PRO QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ASP QB 37 no 100.0 100.0 1.244 1.244 0.000 13 2 no 0.000 0 0
1 93 ILE QG 40 no 100.0 100.0 0.646 0.646 0.000 12 2 no 0.000 0 0
1 94 PHE QB 80 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 95 GLU QB 68 no 100.0 100.0 1.013 1.013 0.000 8 0 no 0.000 0 0
1 95 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 ASN QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 99 LEU QB 29 no 100.0 100.0 0.780 0.780 0.000 15 7 no 0.002 0 0
1 99 LEU QD 1 no 100.0 100.0 40.617 40.617 0.000 47 22 no 0.000 0 0
1 101 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 101 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 102 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 104 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 104 ASN QD 81 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 107 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 107 GLN QE 72 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.006 0 0
1 107 GLN QG 28 no 100.0 100.0 2.625 2.625 0.000 15 6 no 0.000 0 0
1 108 VAL QG 5 no 100.0 100.0 26.843 26.843 0.000 39 12 no 0.000 0 0
1 109 GLN QB 31 no 100.0 100.0 0.972 0.972 0.000 14 0 no 0.014 0 0
1 109 GLN QE 57 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 109 GLN QG 122 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 112 LEU QB 22 no 100.0 100.0 1.172 1.172 0.000 16 8 no 0.001 0 0
1 112 LEU QD 10 no 100.0 100.0 22.150 22.150 0.000 35 14 no 0.002 0 0
1 113 LEU QB 50 no 100.0 100.0 0.904 0.904 0.000 11 5 no 0.000 0 0
1 113 LEU QD 15 no 100.0 100.0 6.868 6.868 0.000 23 14 no 0.000 0 0
1 115 LEU QB 27 no 100.0 100.0 1.453 1.453 0.000 15 6 no 0.000 0 0
1 115 LEU QD 11 no 100.0 100.0 17.506 17.506 0.000 33 8 no 0.000 0 0
1 117 SER QB 125 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 118 MET QB 25 no 100.0 100.0 1.295 1.295 0.000 15 3 no 0.000 0 0
1 118 MET QG 36 no 100.0 100.0 1.080 1.080 0.000 13 2 no 0.000 0 0
1 120 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 120 LYS QE 121 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 120 LYS QG 120 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.004 0 0
1 122 LYS QB 26 no 100.0 100.0 4.077 4.077 0.000 15 5 no 0.010 0 0
1 122 LYS QD 77 no 100.0 100.0 1.368 1.368 0.000 8 3 no 0.004 0 0
1 122 LYS QE 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 ASN QB 46 no 100.0 100.0 1.588 1.588 0.000 11 3 no 0.000 0 0
1 124 ASN QD 78 no 100.0 100.0 0.724 0.724 0.000 8 4 no 0.000 0 0
1 126 VAL QG 3 no 100.0 100.0 20.615 20.615 0.000 41 8 no 0.004 0 0
1 127 ASN QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 128 VAL QG 7 no 100.0 100.0 21.756 21.756 0.000 39 15 no 0.032 0 0
1 129 GLY QA 150 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 130 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 132 GLY QA 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
stop_
save_