Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
428394 | 2i85 RC | 7220 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2i85
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 19
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 10.5
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 52.6
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 17.614
_Stereo_assign_list.Total_e_high_states 52.457
_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 5 VAL QG 14 no 30.0 14.3 0.115 0.807 0.692 7 1 yes 0.906 0 11
1 6 LEU QD 19 no 40.0 79.1 0.195 0.246 0.051 3 0 no 0.688 0 1
1 24 LEU QD 7 no 40.0 15.1 0.342 2.268 1.925 14 6 yes 1.826 8 12
1 25 VAL QG 16 yes 100.0 100.0 0.113 0.113 0.000 6 0 no 0.000 0 0
1 26 LEU QD 6 no 90.0 86.1 1.039 1.207 0.168 15 5 yes 1.199 1 1
1 34 LEU QD 12 no 70.0 41.1 2.297 5.583 3.287 9 2 yes 2.393 14 14
1 41 VAL QG 8 no 60.0 43.4 3.341 7.697 4.355 13 1 yes 2.245 28 31
1 46 VAL QG 17 no 70.0 34.2 0.128 0.373 0.245 6 1 no 0.823 0 6
1 54 VAL QG 1 no 100.0 93.2 5.075 5.447 0.372 26 6 no 0.762 0 4
1 57 VAL QG 9 no 40.0 24.6 0.273 1.110 0.837 12 0 yes 1.616 4 6
1 74 LEU QD 18 no 90.0 92.5 5.499 5.945 0.446 5 3 no 0.903 0 3
1 75 LEU QD 2 no 60.0 40.5 1.207 2.977 1.770 26 7 yes 2.163 9 24
1 97 LEU QD 13 no 80.0 19.5 0.031 0.158 0.127 7 1 no 0.680 0 4
1 100 LEU QD 4 no 90.0 59.0 0.953 1.616 0.663 15 0 yes 1.525 4 4
1 118 LEU QD 5 no 10.0 0.7 0.000 0.063 0.063 15 4 no 0.539 0 1
1 121 LEU QD 11 yes 90.0 88.1 0.478 0.543 0.064 12 3 no 0.796 0 1
1 128 VAL QG 3 no 90.0 88.9 3.368 3.787 0.419 19 3 yes 1.594 1 3
1 137 LEU QD 10 no 80.0 82.9 10.351 12.480 2.129 12 3 yes 2.029 6 10
1 140 VAL QG 15 no 30.0 99.4 0.039 0.040 0.000 6 0 no 0.048 0 0
stop_
save_