Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
548069 | 2lti RC | 18481 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lti
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 18
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 11.1
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 61.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 28.181
_Stereo_assign_list.Total_e_high_states 30.580
_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 1 GLY QA 2 no 95.0 10.2 0.581 5.675 5.094 6 0 yes 4.595 21 25
1 2 LEU QB 16 no 90.0 56.8 0.039 0.069 0.030 2 0 no 0.570 0 2
1 2 LEU QD 18 no 15.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 SER QB 8 no 80.0 9.3 0.049 0.525 0.476 4 0 no 0.822 0 17
1 4 GLN QB 15 no 65.0 6.1 0.045 0.740 0.695 2 0 yes 1.259 5 16
1 5 GLY QA 7 no 45.0 25.7 0.009 0.033 0.025 4 0 no 0.305 0 0
1 7 GLU QB 14 no 30.0 9.0 0.002 0.025 0.023 2 0 no 0.406 0 0
1 11 GLY QA 4 no 45.0 14.4 0.080 0.555 0.475 5 0 no 0.955 0 14
1 12 GLN QB 13 yes 80.0 29.7 0.177 0.595 0.419 2 0 yes 1.205 4 10
1 14 TYR QB 3 yes 75.0 45.0 0.372 0.826 0.454 5 0 yes 1.317 2 11
1 14 TYR QD 1 no 10.0 0.0 0.000 4.724 4.724 6 0 yes 2.787 21 40
1 14 TYR QE 12 no 0.0 0.0 0.000 0.788 0.788 2 0 yes 2.599 4 4
1 16 GLU QB 11 no 85.0 8.3 0.741 8.916 8.175 2 0 yes 4.726 20 26
1 17 GLU QB 6 no 55.0 1.5 0.018 1.170 1.152 4 0 yes 1.386 8 27
1 19 ARG QG 10 no 55.0 8.2 0.094 1.145 1.051 2 0 yes 2.186 9 15
1 21 ASN QB 17 no 60.0 1.8 0.071 4.037 3.966 1 0 yes 3.270 18 20
1 22 GLN QB 5 no 65.0 5.0 0.030 0.602 0.571 4 0 yes 1.201 1 18
1 23 ASP QB 9 no 65.0 58.9 0.090 0.153 0.063 2 0 no 0.555 0 2
stop_
save_