Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
384636 | 1klq RC | 5299 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1klq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_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 1
_Stereo_assign_list.Total_e_low_states 0.330
_Stereo_assign_list.Total_e_high_states 18.156
_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 1 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 7 GLY QA 115 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.048 0 0
1 10 GLU QG 130 no 100.0 100.0 1.039 1.039 0.000 1 0 no 0.002 0 0
1 12 VAL QG 15 no 100.0 100.0 0.060 0.060 0.000 17 4 no 0.000 0 0
1 14 GLU QB 129 no 100.0 100.0 0.179 0.179 0.000 1 0 no 0.000 0 0
1 16 PHE QB 82 no 100.0 100.0 0.293 0.293 0.000 4 0 no 0.000 0 0
1 17 SER QB 48 no 100.0 100.0 0.612 0.612 0.000 8 4 no 0.000 0 0
1 18 PHE QB 53 no 100.0 40.8 0.001 0.003 0.002 7 0 no 0.044 0 0
1 19 GLY QA 61 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.024 0 0
1 20 ILE QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ASN QB 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 21 ASN QD 85 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 23 ILE QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LEU QD 2 no 100.0 17.8 0.014 0.077 0.063 42 8 no 0.170 0 0
1 25 TYR QB 81 no 100.0 100.0 0.022 0.022 0.000 4 0 no 0.000 0 0
1 26 GLN QE 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLN QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ARG QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 29 ILE QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 TYR QB 109 no 100.0 99.6 0.326 0.327 0.001 2 0 no 0.036 0 0
1 31 PRO QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 PHE QB 30 no 100.0 0.0 0.000 0.015 0.015 11 4 no 0.088 0 0
1 37 ARG QB 128 no 100.0 100.0 0.025 0.025 0.000 1 0 no 0.000 0 0
1 38 VAL QG 19 no 100.0 100.0 0.021 0.021 0.000 15 6 no 0.000 0 0
1 39 GLN QB 127 no 100.0 100.0 0.026 0.026 0.000 1 0 no 0.000 0 0
1 39 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QD 45 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 41 TYR QB 24 no 100.0 99.3 0.307 0.309 0.002 12 0 no 0.047 0 0
1 42 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 43 LEU QB 76 no 100.0 98.6 0.160 0.162 0.002 4 0 no 0.048 0 0
1 43 LEU QD 8 no 100.0 0.0 0.000 0.038 0.038 30 8 no 0.195 0 0
1 45 LEU QD 3 no 100.0 91.3 0.673 0.737 0.064 40 10 no 0.195 0 0
1 46 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LEU QD 5 no 100.0 35.1 0.015 0.044 0.029 32 6 no 0.169 0 0
1 47 VAL QG 11 no 100.0 100.0 1.033 1.033 0.000 22 0 no 0.000 0 0
1 50 ASP QB 44 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.030 0 0
1 51 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 52 GLU QG 126 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 LEU QD 4 no 100.0 72.4 0.151 0.209 0.058 35 10 no 0.170 0 0
1 54 ILE QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 TYR QB 60 no 100.0 100.0 0.570 0.570 0.000 6 0 no 0.000 0 0
1 57 LEU QD 7 no 100.0 0.0 0.000 0.008 0.008 30 6 no 0.089 0 0
1 58 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 ASN QD 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 ASN QB 21 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 59 ASN QD 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 60 VAL QG 10 no 100.0 100.0 0.006 0.006 0.000 26 2 no 0.000 0 0
1 61 VAL QG 16 no 100.0 100.0 1.198 1.198 0.000 17 5 no 0.000 0 0
1 64 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 65 LYS QE 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 TRP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 CYS QB 125 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 74 GLN QG 86 no 100.0 100.0 2.616 2.616 0.000 3 0 no 0.007 0 0
1 75 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LEU QD 1 no 100.0 100.0 1.233 1.233 0.000 45 4 no 0.000 0 0
1 77 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.000 0 0
1 78 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.000 0 0
1 79 VAL QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 SER QB 57 no 100.0 100.0 0.340 0.340 0.000 6 0 no 0.000 0 0
1 82 ASN QB 25 no 100.0 100.0 2.254 2.254 0.000 12 1 no 0.001 0 0
1 82 ASN QD 37 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 83 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 84 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 89 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 TRP QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 GLN QE 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 95 ASP QB 52 no 100.0 99.8 0.708 0.710 0.002 7 0 no 0.041 0 0
1 96 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 GLU QG 66 no 100.0 100.0 0.033 0.033 0.000 5 0 no 0.000 0 0
1 98 CYS QB 34 no 100.0 100.0 0.028 0.028 0.000 10 2 no 0.000 0 0
1 99 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 100 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 117 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 GLN QE 49 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 118 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 123 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 30 4 no 0.000 0 0
1 124 ILE QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 ARG QG 38 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.044 0 0
1 126 GLN QE 28 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.005 0 0
1 127 ILE QG 124 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 131 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 133 PHE QB 36 no 100.0 100.0 0.024 0.024 0.000 9 0 no 0.000 0 0
1 134 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 135 PRO QD 65 no 100.0 100.0 0.004 0.004 0.000 5 0 no 0.000 0 0
1 138 GLU QB 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 139 VAL QG 26 no 100.0 100.0 0.139 0.139 0.000 12 4 no 0.000 0 0
1 140 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 141 CYS QB 31 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.033 0 0
1 142 SER QB 13 no 100.0 100.0 0.235 0.235 0.000 19 4 no 0.000 0 0
1 144 ASP QB 46 no 100.0 100.0 0.150 0.150 0.000 8 3 no 0.000 0 0
1 145 LEU QD 12 no 100.0 0.0 0.000 0.007 0.007 22 2 no 0.082 0 0
1 146 LEU QD 9 no 100.0 100.0 0.150 0.150 0.000 28 7 no 0.000 0 0
1 148 TYR QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 151 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 152 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 153 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.005 0 0
1 154 VAL QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 155 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 159 TRP QB 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 164 PRO QD 121 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 164 PRO QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 165 GLN QG 120 no 100.0 96.9 0.872 0.901 0.028 1 0 no 0.168 0 0
1 169 ASN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 170 SER QB 50 no 100.0 100.0 2.055 2.055 0.000 7 0 no 0.018 0 0
1 175 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 177 SER QB 119 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 185 VAL QG 20 no 100.0 100.0 0.254 0.254 0.000 14 2 no 0.000 0 0
1 188 MET QB 118 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 189 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 19 8 no 0.000 0 0
1 196 ASN QB 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 3 TYR QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
stop_
save_