Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
467881 | 2kjo RC | 16333 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kjo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 12
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 25.0
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 75.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 18.941
_Stereo_assign_list.Total_e_high_states 24.818
_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 4 LEU QD 11 no 90.0 1.3 0.003 0.221 0.218 2 0 yes 1.321 2 3
1 5 LEU QB 10 no 50.0 38.0 0.083 0.218 0.135 2 0 no 0.719 0 8
1 5 LEU QD 9 yes 90.0 33.3 0.208 0.623 0.415 2 0 yes 1.476 4 5
1 7 LEU QB 8 no 45.0 35.4 0.122 0.346 0.224 2 0 no 0.838 0 7
1 7 LEU QD 5 no 65.0 10.7 0.797 7.443 6.646 4 0 yes 5.179 18 27
1 9 LEU QD 7 no 95.0 40.9 0.028 0.067 0.040 2 0 yes 1.118 1 1
1 10 HIS QB 3 no 75.0 22.0 1.935 8.803 6.869 9 0 yes 4.533 18 33
1 11 HIS QB 4 no 65.0 9.4 0.155 1.648 1.493 8 0 yes 2.008 8 24
1 14 HIS QB 2 yes 90.0 55.7 0.961 1.726 0.765 10 0 yes 1.047 2 20
1 18 HIS QB 1 no 50.0 8.7 0.125 1.446 1.320 12 0 yes 1.265 10 22
1 19 LEU QB 12 no 55.0 55.4 0.949 1.712 0.763 1 0 yes 1.212 10 15
1 23 LEU QB 6 yes 75.0 90.8 0.513 0.564 0.052 2 0 no 0.468 0 0
stop_
save_