Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
558072 | 2lpn RC | 18269 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lpn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 15
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 66.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 100.632
_Stereo_assign_list.Total_e_high_states 141.065
_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 13 VAL QG 3 no 85.0 86.7 2.840 3.277 0.437 64 2 yes 1.560 2 10
1 18 LEU QD 5 no 100.0 100.0 3.363 3.363 0.000 40 0 no 0.000 0 0
1 25 LEU QD 1 no 95.0 93.3 9.299 9.969 0.670 86 10 yes 2.448 3 9
1 30 VAL QG 6 no 75.0 71.0 1.336 1.881 0.545 40 10 yes 1.552 2 9
1 34 LEU QD 7 no 45.0 61.6 0.112 0.182 0.070 38 0 no 0.587 0 2
1 41 LEU QD 4 no 75.0 73.4 2.111 2.877 0.765 64 8 yes 1.693 4 15
1 46 LEU QD 14 no 55.0 36.8 0.128 0.347 0.219 16 0 yes 1.035 1 7
1 55 LEU QD 2 no 90.0 94.2 8.296 8.807 0.511 66 0 yes 1.639 5 9
1 59 LEU QD 9 no 95.0 3.1 3.109 99.073 95.964 22 2 yes 8.398 41 42
1 70 LEU QD 15 no 70.0 36.1 0.392 1.088 0.696 14 0 yes 1.780 7 10
1 73 VAL QG 8 no 100.0 100.0 5.636 5.637 0.001 34 6 no 0.141 0 0
1 79 VAL QG 11 no 90.0 87.9 1.662 1.889 0.228 20 0 yes 1.299 1 4
1 90 LEU QD 10 no 85.0 81.2 1.318 1.623 0.305 20 0 yes 1.300 3 4
1 93 LEU QD 13 no 50.0 97.3 0.463 0.476 0.013 16 0 no 0.160 0 0
1 100 LEU QD 12 no 55.0 64.0 0.368 0.575 0.207 20 2 no 0.969 0 5
stop_
save_