Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
622052 | 5lw4 RC | 19984 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5lw4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 95
_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 0.056
_Stereo_assign_list.Total_e_high_states 1.169
_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 5 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 CYS QB 9 no 100.0 100.0 0.246 0.246 0.000 5 0 no 0.009 0 0
1 15 SER QB 4 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 16 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 PHE QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 PHE QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 CYS QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 VAL QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 TYR QB 25 no 100.0 100.0 0.182 0.182 0.000 4 0 no 0.000 0 0
1 32 PRO QB 95 no 90.0 100.0 0.063 0.063 0.000 1 0 no 0.000 0 0
1 33 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 SER QB 8 no 45.0 64.6 0.097 0.151 0.053 5 0 no 0.607 0 1
1 35 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QB 7 no 100.0 100.0 0.212 0.212 0.000 5 0 no 0.025 0 0
1 39 LYS QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ARG QB 3 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.074 0 0
1 70 TRP QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 MET QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 HIS QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 TRP QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 HIS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 HIS QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 TRP QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ASP QB 6 no 5.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 108 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 ARG QB 19 no 100.0 99.7 0.242 0.242 0.001 4 0 no 0.052 0 0
1 112 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 HIS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 133 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 HIS QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 ASP QB 5 no 100.0 100.0 0.071 0.071 0.000 5 0 no 0.000 0 0
1 142 ARG QB 2 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 143 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 LEU QD 1 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.074 0 0
1 145 TYR QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 147 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 151 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 152 TRP QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 153 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 154 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 GLU QB 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 159 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 161 PHE QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 162 TYR QB 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 163 GLN QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 164 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 168 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 169 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 169 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 170 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 171 ASN QB 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 172 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_