Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
394952 | 1rkl RC | 6056 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1rkl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 10
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 20.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 40.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.957
_Stereo_assign_list.Total_e_high_states 65.273
_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 7 LEU QD 10 no 100.0 99.4 0.763 0.767 0.005 2 0 no 0.093 0 0
1 10 LEU QD 6 yes 100.0 98.5 1.061 1.077 0.016 4 3 no 0.237 0 0
1 14 PHE QD 3 no 100.0 98.8 24.540 24.836 0.296 7 1 yes 0.546 0 18
1 14 PHE QE 8 no 100.0 86.3 1.722 1.994 0.273 3 1 no 0.478 0 0
1 17 VAL QG 5 no 100.0 63.8 0.066 0.104 0.038 4 0 no 0.220 0 0
1 21 LEU QD 9 no 80.0 80.4 2.038 2.534 0.496 3 2 yes 1.354 4 8
1 23 VAL QG 4 no 100.0 100.0 0.959 0.959 0.000 5 0 no 0.000 0 0
1 25 TYR QD 2 no 100.0 99.4 28.127 28.305 0.178 9 2 yes 0.998 0 24
1 25 TYR QE 7 no 100.0 97.3 2.674 2.748 0.074 3 1 no 0.717 0 4
1 28 VAL QG 1 yes 100.0 70.2 1.367 1.948 0.581 9 1 yes 0.631 0 20
stop_
save_