Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
555249 | 2ly0 RC | 18706 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ly0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 10.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.977
_Stereo_assign_list.Total_e_high_states 33.284
_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 QD 36 no 45.0 99.9 0.511 0.512 0.000 2 0 no 0.073 0 0
1 9 VAL QG 20 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.038 0 0
1 16 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QD 16 no 100.0 0.0 0.000 0.023 0.023 5 0 no 0.300 0 0
1 20 LEU QD 4 no 100.0 99.3 6.036 6.079 0.044 19 0 no 0.269 0 0
1 22 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LEU QD 33 no 15.0 99.9 0.043 0.043 0.000 2 0 no 0.033 0 0
1 28 LEU QD 12 no 65.0 99.6 1.130 1.135 0.005 6 0 no 0.148 0 0
1 30 PHE QD 40 no 55.0 23.8 0.132 0.553 0.421 1 0 yes 1.164 5 7
2 8 LEU QD 32 no 45.0 99.9 0.501 0.501 0.000 2 0 no 0.085 0 0
2 9 VAL QG 19 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 10 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.038 0 0
2 16 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 18 LEU QD 15 no 100.0 0.0 0.000 0.023 0.023 5 0 no 0.300 0 0
2 20 LEU QD 3 no 100.0 99.3 6.006 6.051 0.045 19 0 no 0.268 0 0
2 22 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 25 LEU QD 29 no 15.0 99.9 0.043 0.043 0.000 2 0 no 0.032 0 0
2 28 LEU QD 11 no 65.0 99.6 1.130 1.135 0.005 6 0 no 0.147 0 0
2 30 PHE QD 39 no 55.0 23.8 0.132 0.553 0.421 1 0 yes 1.162 5 7
3 8 LEU QD 28 no 45.0 100.0 0.529 0.529 0.000 2 0 no 0.049 0 0
3 9 VAL QG 18 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
3 10 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.039 0 0
3 16 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 18 LEU QD 14 no 100.0 0.0 0.000 0.023 0.023 5 0 no 0.299 0 0
3 20 LEU QD 2 no 100.0 99.3 6.035 6.080 0.044 19 0 no 0.265 0 0
3 22 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 25 LEU QD 25 no 15.0 99.9 0.043 0.043 0.000 2 0 no 0.033 0 0
3 28 LEU QD 10 no 65.0 99.6 1.130 1.135 0.005 6 0 no 0.147 0 0
3 30 PHE QD 38 no 55.0 23.6 0.130 0.552 0.422 1 0 yes 1.163 5 7
4 8 LEU QD 24 no 45.0 100.0 0.454 0.454 0.000 2 0 no 0.060 0 0
4 9 VAL QG 17 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
4 10 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.039 0 0
4 16 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 18 LEU QD 13 no 100.0 0.0 0.000 0.023 0.023 5 0 no 0.298 0 0
4 20 LEU QD 1 no 100.0 99.2 6.018 6.065 0.047 19 0 no 0.275 0 0
4 22 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 25 LEU QD 21 no 15.0 99.9 0.043 0.043 0.000 2 0 no 0.033 0 0
4 28 LEU QD 9 no 65.0 99.6 1.131 1.135 0.005 6 0 no 0.147 0 0
4 30 PHE QD 37 no 55.0 23.7 0.131 0.552 0.421 1 0 yes 1.164 5 7
stop_
save_