Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
440469 | 2k8s RC | 15347 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k8s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 22
_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 0.003
_Stereo_assign_list.Total_e_high_states 30.186
_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 14 VAL QG 18 no 95.0 100.0 0.603 0.603 0.000 9 0 no 0.000 0 0
1 16 VAL QG 22 no 100.0 100.0 3.252 3.252 0.000 3 0 no 0.025 0 0
1 22 VAL QG 9 no 100.0 100.0 0.562 0.562 0.000 15 10 no 0.032 0 0
1 33 VAL QG 2 no 100.0 100.0 1.773 1.773 0.000 17 0 no 0.036 0 0
1 36 VAL QG 14 no 100.0 100.0 5.353 5.353 0.000 11 0 no 0.024 0 0
1 38 LEU QD 5 no 85.0 100.0 0.191 0.191 0.000 17 1 no 0.026 0 0
1 53 VAL QG 16 no 45.0 100.0 0.026 0.026 0.000 11 1 no 0.000 0 0
1 56 VAL QG 4 no 100.0 100.0 1.976 1.976 0.000 17 1 no 0.002 0 0
1 59 LEU QD 7 no 5.0 54.9 0.000 0.001 0.000 15 4 no 0.041 0 0
1 60 VAL QG 20 no 100.0 100.0 0.513 0.513 0.000 9 1 no 0.000 0 0
1 77 LEU QD 12 no 65.0 99.9 0.330 0.330 0.000 12 2 no 0.052 0 0
2 14 VAL QG 17 no 100.0 99.9 0.835 0.835 0.001 9 0 no 0.079 0 0
2 16 VAL QG 21 no 100.0 100.0 4.572 4.572 0.000 3 0 no 0.029 0 0
2 22 VAL QG 8 no 100.0 100.0 0.672 0.672 0.000 15 10 no 0.041 0 0
2 33 VAL QG 1 no 100.0 100.0 1.704 1.704 0.000 17 0 no 0.010 0 0
2 36 VAL QG 13 no 100.0 100.0 5.343 5.343 0.000 11 0 no 0.042 0 0
2 38 LEU QD 3 no 40.0 99.8 0.146 0.147 0.000 17 1 no 0.054 0 0
2 53 VAL QG 15 no 95.0 100.0 0.417 0.417 0.000 11 1 no 0.000 0 0
2 56 VAL QG 10 no 100.0 99.9 0.756 0.757 0.001 13 1 no 0.053 0 0
2 59 LEU QD 6 no 5.0 94.1 0.003 0.004 0.000 15 4 no 0.032 0 0
2 60 VAL QG 19 no 100.0 100.0 0.684 0.684 0.000 9 1 no 0.000 0 0
2 77 LEU QD 11 no 70.0 100.0 0.472 0.472 0.000 12 2 no 0.010 0 0
stop_
save_