Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
574912 | 2m6s RC | 19152 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m6s
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 7
_Stereo_assign_list.Deassign_percentage 58.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.192
_Stereo_assign_list.Total_e_high_states 37.313
_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 8 VAL QG 6 no 100.0 98.2 2.475 2.520 0.045 29 0 no 0.559 0 1
1 18 VAL QG 5 no 100.0 91.1 6.521 7.161 0.640 32 0 yes 1.284 9 10
1 35 VAL QG 9 no 65.0 80.4 5.663 7.045 1.382 21 0 yes 1.341 14 24
1 51 TYR QE 12 no 70.0 95.5 2.325 2.434 0.109 1 0 yes 3.539 9 12
1 52 VAL QG 1 yes 100.0 62.0 2.607 4.207 1.600 46 0 yes 1.117 10 40
1 54 VAL QG 7 no 100.0 76.1 2.891 3.797 0.906 25 3 yes 1.297 3 18
1 55 VAL QG 8 yes 80.0 83.5 0.692 0.829 0.137 23 0 no 0.774 0 3
1 69 VAL QG 11 no 100.0 100.0 0.135 0.135 0.000 6 0 no 0.000 0 0
1 89 VAL QG 3 no 30.0 25.2 0.453 1.794 1.341 41 3 yes 1.063 12 33
1 98 VAL QG 10 no 70.0 72.1 0.082 0.113 0.032 9 0 no 0.529 0 1
1 119 VAL QG 4 no 100.0 94.1 2.288 2.432 0.144 32 0 no 0.956 0 5
1 141 VAL QG 2 no 100.0 82.3 3.990 4.846 0.856 45 0 yes 0.702 0 40
stop_
save_