Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
593358 | 2myu RC | 25243 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2myu
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 11
_Stereo_assign_list.Deassign_percentage 91.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 27.984
_Stereo_assign_list.Total_e_high_states 74.769
_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 VAL QG 3 yes 85.0 25.2 1.614 6.409 4.794 42 5 yes 1.970 40 76
1 7 VAL QG 8 no 100.0 60.4 4.152 6.876 2.724 30 3 yes 1.534 7 35
1 32 VAL QG 2 yes 95.0 62.3 8.782 14.105 5.323 44 3 yes 2.012 37 93
1 53 VAL QG 11 no 25.0 28.3 0.355 1.254 0.899 19 0 yes 1.952 4 17
1 75 VAL QG 7 no 100.0 80.2 5.210 6.498 1.288 32 3 yes 1.153 7 16
1 76 VAL QG 1 no 100.0 28.0 1.710 6.117 4.407 49 5 yes 1.817 40 50
1 84 VAL QG 12 no 85.0 6.3 0.056 0.876 0.821 4 0 yes 1.895 6 15
1 91 VAL QG 10 no 75.0 54.5 2.072 3.802 1.729 24 1 yes 2.093 5 30
1 111 VAL QG 5 yes 100.0 99.9 10.312 10.323 0.010 39 1 no 0.255 0 0
1 115 VAL QG 9 no 100.0 61.9 2.593 4.188 1.595 25 2 yes 1.275 7 40
1 119 VAL QG 6 no 85.0 86.7 6.509 7.510 1.002 37 1 yes 1.981 7 10
1 123 VAL QG 4 no 65.0 50.2 3.419 6.811 3.392 40 0 yes 2.053 41 71
stop_
save_