Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
646523 | 6mie RC | 30517 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6mie
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 12
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 16.7
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 83.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 18.293
_Stereo_assign_list.Total_e_high_states 35.282
_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 25 GLU QG 6 no 50.0 20.6 0.187 0.907 0.720 3 0 yes 1.456 5 6
1 42 ILE QG 10 no 70.0 3.4 0.025 0.729 0.705 2 0 yes 1.450 3 4
1 55 ILE QG 12 no 60.0 65.9 0.186 0.282 0.096 1 0 no 0.774 0 1
1 105 ARG QD 11 no 100.0 94.5 1.097 1.160 0.063 1 0 no 0.427 0 0
1 105 ARG QG 9 no 70.0 68.6 0.610 0.889 0.279 2 0 yes 1.229 1 2
1 120 MET QG 4 no 70.0 12.2 0.071 0.587 0.515 5 0 yes 1.107 3 6
1 137 ILE QG 5 no 90.0 67.8 0.891 1.315 0.424 3 0 yes 1.810 1 1
1 140 ILE QG 8 no 40.0 6.4 0.031 0.488 0.457 2 0 yes 1.367 2 5
1 144 GLN QG 2 no 100.0 36.0 5.418 15.055 9.637 7 2 yes 2.264 10 22
1 145 ILE QG 3 yes 100.0 74.0 4.511 6.100 1.588 6 1 yes 1.528 3 11
1 147 ARG QG 7 yes 90.0 66.4 3.399 5.121 1.721 3 1 yes 1.671 2 5
1 148 MET QG 1 no 70.0 21.2 0.563 2.649 2.087 7 0 yes 1.734 12 16
stop_
save_