Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
556113 | 2m14 RC | 18842 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m14
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 0.014
_Stereo_assign_list.Total_e_high_states 24.031
_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 12 VAL QG 6 no 100.0 99.8 0.604 0.605 0.001 16 0 no 0.096 0 0
1 19 ASN QD 22 no 85.0 100.0 0.119 0.119 0.000 3 2 no 0.000 0 0
1 22 VAL QG 10 no 100.0 100.0 2.292 2.292 0.000 13 2 no 0.000 0 0
1 27 LEU QD 2 no 100.0 100.0 3.062 3.062 0.000 26 6 no 0.000 0 0
1 37 VAL QG 12 no 100.0 100.0 1.781 1.781 0.000 12 0 no 0.000 0 0
1 40 VAL QG 1 no 100.0 99.9 2.013 2.014 0.001 30 9 no 0.058 0 0
1 41 VAL QG 8 no 100.0 100.0 1.598 1.598 0.000 15 0 no 0.000 0 0
1 42 LEU QD 5 no 100.0 100.0 1.819 1.819 0.000 18 4 no 0.000 0 0
1 48 LEU QD 7 no 90.0 99.5 0.874 0.878 0.004 16 2 no 0.150 0 0
1 49 GLN QE 16 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 60 LEU QD 4 no 100.0 100.0 1.045 1.045 0.000 20 0 no 0.000 0 0
1 62 LEU QD 3 no 100.0 99.9 1.098 1.099 0.001 23 9 no 0.046 0 0
1 78 ASN QD 20 no 20.0 100.0 0.091 0.091 0.000 3 0 no 0.000 0 0
1 80 VAL QG 11 no 100.0 100.0 3.273 3.273 0.000 12 0 no 0.000 0 0
1 81 VAL QG 14 no 100.0 100.0 2.244 2.244 0.000 7 0 no 0.000 0 0
1 85 GLN QE 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ASN QD 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 ASN QD 21 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 96 VAL QG 9 no 100.0 99.3 0.809 0.815 0.006 13 1 no 0.112 0 0
1 99 ASN QD 13 no 90.0 100.0 0.759 0.759 0.000 8 0 no 0.000 0 0
1 104 LEU QD 15 no 100.0 100.0 0.519 0.519 0.000 7 4 no 0.033 0 0
1 105 GLN QE 18 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 106 GLN QE 19 no 20.0 100.0 0.020 0.020 0.000 3 0 no 0.000 0 0
stop_
save_