Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
385686 | 1l7b RC | 5328 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1l7b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 35
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 20.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 223.419
_Stereo_assign_list.Total_e_high_states 224.714
_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 8 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LEU QB 13 no 100.0 0.0 0.000 38.963 38.963 6 0 yes 5.884 20 20
1 17 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LEU QB 1 no 0.0 0.0 0.000 0.040 0.040 12 0 no 0.409 0 0
1 21 ARG QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 PRO QD 3 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 23 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LEU QB 21 no 100.0 0.0 0.000 0.100 0.100 4 0 no 0.371 0 0
1 30 LEU QB 9 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 33 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ASP QB 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 SER QB 8 no 100.0 0.0 0.000 0.086 0.086 8 0 no 0.524 0 2
1 46 SER QB 10 no 100.0 0.0 0.000 71.510 71.510 6 0 yes 7.237 20 24
1 47 TYR QB 7 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.082 0 0
1 48 LEU QB 6 no 100.0 0.0 0.000 0.030 0.030 8 0 no 0.344 0 0
1 51 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 ASN QD 26 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 55 GLY QA 34 no 90.0 8.6 0.647 7.563 6.916 2 2 yes 1.511 5 14
1 58 LEU QB 14 no 90.0 8.6 0.647 7.563 6.916 6 2 yes 3.195 19 20
1 60 LYS QB 30 no 100.0 0.0 0.000 23.557 23.557 2 0 yes 4.411 20 20
1 64 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QB 2 no 100.0 0.0 0.000 17.660 17.660 10 0 yes 3.872 20 26
1 74 LEU QB 5 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 77 LEU QB 4 no 100.0 0.0 0.000 0.182 0.182 8 0 no 0.487 0 0
1 78 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 GLY QA 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LYS QG 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 LEU QB 15 no 100.0 0.0 0.000 57.458 57.458 4 0 yes 7.266 20 20
stop_
save_