Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
398546 | 1tkn RC | 6236 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1tkn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_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 0.027
_Stereo_assign_list.Total_e_high_states 27.372
_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 2 VAL QG 18 no 100.0 100.0 2.181 2.181 0.000 8 0 no 0.000 0 0
1 6 LEU QD 1 no 100.0 100.0 0.566 0.566 0.000 18 0 no 0.000 0 0
1 12 LEU QD 23 no 65.0 17.2 0.002 0.013 0.011 3 0 no 0.134 0 0
1 14 LEU QD 9 no 100.0 100.0 0.919 0.919 0.000 12 0 no 0.012 0 0
1 21 LEU QD 3 no 100.0 100.0 1.704 1.704 0.000 18 2 no 0.000 0 0
1 24 VAL QG 20 no 100.0 100.0 0.530 0.530 0.000 5 0 no 0.000 0 0
1 31 VAL QG 6 no 100.0 99.9 2.784 2.785 0.002 14 0 no 0.087 0 0
1 35 LEU QD 4 no 100.0 100.0 0.676 0.676 0.000 17 0 no 0.000 0 0
1 39 VAL QG 17 no 100.0 100.0 0.359 0.359 0.000 8 0 no 0.000 0 0
1 50 LEU QD 22 no 60.0 100.0 0.227 0.227 0.000 3 0 no 0.000 0 0
1 56 VAL QG 7 no 100.0 100.0 0.223 0.223 0.000 13 0 no 0.000 0 0
1 59 VAL QG 13 no 100.0 100.0 1.502 1.502 0.000 9 0 no 0.054 0 0
1 71 VAL QG 5 no 100.0 97.8 0.634 0.647 0.014 14 0 no 0.160 0 0
1 75 LEU QD 19 no 100.0 100.0 2.980 2.980 0.000 5 0 no 0.000 0 0
1 77 VAL QG 16 no 100.0 100.0 0.285 0.285 0.000 8 0 no 0.000 0 0
1 86 LEU QD 21 no 100.0 100.0 0.244 0.244 0.000 4 0 no 0.000 0 0
1 88 LEU QD 15 no 100.0 100.0 2.458 2.458 0.000 8 0 no 0.000 0 0
1 89 LEU QD 11 no 100.0 100.0 0.785 0.785 0.000 11 0 no 0.000 0 0
1 92 VAL QG 8 no 100.0 100.0 2.189 2.189 0.000 13 1 no 0.000 0 0
1 95 VAL QG 12 no 100.0 100.0 0.300 0.300 0.000 10 1 no 0.000 0 0
1 103 VAL QG 10 no 100.0 100.0 1.602 1.602 0.000 12 1 no 0.000 0 0
1 106 LEU QD 2 no 100.0 100.0 2.810 2.810 0.001 18 1 no 0.058 0 0
1 107 LEU QD 14 no 100.0 100.0 1.386 1.386 0.000 8 0 no 0.000 0 0
stop_
save_