Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
549567 | 2lu1 RC | 18504 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lu1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_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 0.059
_Stereo_assign_list.Total_e_high_states 30.134
_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 29 GLN QB 10 no 100.0 99.9 0.455 0.455 0.000 9 1 no 0.052 0 0
1 31 LEU QD 26 no 15.0 99.9 0.036 0.036 0.000 3 0 no 0.016 0 0
1 33 LEU QB 16 no 50.0 99.3 0.072 0.073 0.000 7 0 no 0.048 0 0
1 34 VAL QG 20 no 100.0 100.0 3.741 3.742 0.001 5 0 no 0.103 0 0
1 35 LEU QB 9 no 100.0 99.0 1.222 1.234 0.012 10 0 no 0.136 0 0
1 35 LEU QD 32 no 90.0 98.0 0.179 0.183 0.004 2 0 no 0.163 0 0
1 41 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 46 MET QB 22 no 95.0 99.3 0.021 0.021 0.000 4 0 no 0.050 0 0
1 49 VAL QG 1 no 100.0 100.0 12.276 12.279 0.004 26 2 no 0.103 0 0
1 56 ASN QB 3 no 100.0 100.0 0.388 0.388 0.000 14 4 no 0.003 0 0
1 56 ASN QD 8 no 70.0 100.0 0.024 0.024 0.000 11 4 no 0.007 0 0
1 57 LEU QB 5 no 70.0 81.3 0.030 0.037 0.007 13 4 no 0.167 0 0
1 57 LEU QD 13 no 100.0 98.7 0.583 0.590 0.007 8 4 no 0.167 0 0
1 60 TYR QB 18 no 100.0 100.0 0.819 0.819 0.000 6 0 no 0.034 0 0
1 61 PHE QB 12 no 100.0 99.4 0.288 0.290 0.002 8 0 no 0.093 0 0
1 63 GLU QB 4 no 5.0 98.3 0.010 0.010 0.000 13 0 no 0.029 0 0
1 65 PHE QB 17 no 100.0 99.9 0.695 0.696 0.001 6 0 no 0.092 0 0
1 73 TYR QB 2 no 85.0 3.8 0.000 0.005 0.005 21 2 no 0.115 0 0
1 82 LEU QD 24 no 95.0 99.7 0.404 0.405 0.001 3 0 no 0.120 0 0
1 85 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 PRO QB 21 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.099 0 0
1 89 LEU QD 30 no 80.0 100.0 0.868 0.868 0.000 2 0 no 0.008 0 0
1 90 PHE QB 15 no 95.0 95.0 0.159 0.167 0.008 7 0 no 0.230 0 0
1 91 ASP QB 14 no 75.0 99.9 0.058 0.058 0.000 7 0 no 0.023 0 0
1 92 MET QB 6 no 95.0 100.0 0.513 0.514 0.000 12 0 no 0.024 0 0
1 98 LEU QD 33 no 20.0 100.0 0.033 0.033 0.000 2 1 no 0.000 0 0
1 102 LEU QD 23 no 85.0 100.0 0.846 0.846 0.000 3 0 no 0.010 0 0
1 103 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 105 LEU QD 29 no 25.0 99.9 0.055 0.055 0.000 2 0 no 0.040 0 0
1 106 HIS QB 19 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 109 LEU QD 28 no 5.0 100.0 0.009 0.009 0.000 2 0 no 0.000 0 0
1 112 TYR QB 11 no 35.0 99.1 0.025 0.025 0.000 9 2 no 0.039 0 0
1 113 VAL QG 7 no 100.0 100.0 6.139 6.141 0.002 11 2 no 0.119 0 0
1 114 GLU QB 27 no 60.0 100.0 0.129 0.129 0.000 2 0 no 0.000 0 0
stop_
save_